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AURORAFEINCHEMIE-ZINC05352773

 MMsINC code: MMs00474888
Type: Ionized
Formula: C25H34N3O3+
SMILES:   O(C(=O)C(NC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C(CC)C)C
InChI:   InChI=1/C25H33N3O3/c1-4-19(2)22(24(29)31-3)26-25(30)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)/p+1/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -4.71062  SlogP: 2.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113534  Sterimol/B1: 2.6524  Sterimol/B2: 4.63636  Sterimol/B3: 6.61619
  Sterimol/B4: 7.20202  Sterimol/L: 17.8156 
 
 Surface and Volume Properties
  Accessible surface: 759.803  Positive charged surface: 536.648  Negative charged surface: 223.155  Volume: 442.25
  Hydrophobic surface: 657.955  Hydrophilic surface: 101.848
 
 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:


MMs00474887
AURORAFEINCHEMIE-ZINC05352773