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CHEMDIV-ZINC02468741

 MMsINC code: MMs00878950
Type: Ionized
Formula: C27H33N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCCC1)c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C27H32N4O2/c1-29-18-22(19-10-5-6-13-23(19)29)25-24(20-11-3-4-12-21(20)27(33)30(25)2)26(32)28-14-9-17-31-15-7-8-16-31/h3-6,10-13,18,24-25H,7-9,14-17H2,1-2H3,(H,28,32)/p+1/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.587 g/mol  logS: -4.23548  SlogP: 2.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121891  Sterimol/B1: 2.46181  Sterimol/B2: 3.84787  Sterimol/B3: 7.36383
  Sterimol/B4: 8.77163  Sterimol/L: 18.1328 
 
 Surface and Volume Properties
  Accessible surface: 751.258  Positive charged surface: 556.903  Negative charged surface: 193.788  Volume: 452.375
  Hydrophobic surface: 656.992  Hydrophilic surface: 94.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00878949
CHEMDIV-ZINC02468741