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ANALYTICONDISCOVERY-ZINC04237228

 MMsINC code: MMs00033108
Type: Ionized
Formula: C28H33N4O3+
SMILES:   O(C)c1ccccc1NC(=O)N1CC2CC(C1)CN1C2=CC=C(c2ccccc2C[NH+](C)C)C
1=O
InChI:   InChI=1/C28H32N4O3/c1-30(2)17-20-8-4-5-9-22(20)23-12-13-25-21-14-19(16-32(25)27(23)33)15-31(18-21)28(34)29-24-10-6-7-11-26(24)35-3/h4-13,19,21H,14-18H2,1-3H3,(H,29,34)/p+1/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.597 g/mol  logS: -4.622  SlogP: 2.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305232  Sterimol/B1: 2.79829  Sterimol/B2: 3.59793  Sterimol/B3: 6.2513
  Sterimol/B4: 10.5342  Sterimol/L: 14.3645 
 
 Surface and Volume Properties
  Accessible surface: 678.589  Positive charged surface: 518.801  Negative charged surface: 159.787  Volume: 473.5
  Hydrophobic surface: 607.358  Hydrophilic surface: 71.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00033107
ANALYTICONDISCOVERY-ZINC04237228