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COMGENEX-ZINC06676429

 MMsINC code: MMs01178799
Type: Neutral
Formula: C24H28N3O3+
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1[nH+]ccn1C)C(CCc1ccccc1)C)C
InChI:   InChI=1/C24H27N3O3/c1-18(13-14-19-9-5-4-6-10-19)27(17-22-25-15-16-26(22)2)23(28)20-11-7-8-12-21(20)24(29)30-3/h4-12,15-16,18H,13-14,17H2,1-3H3/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=80.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.23866  SlogP: 3.91507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394893  Sterimol/B1: 2.37373  Sterimol/B2: 4.63025  Sterimol/B3: 7.7231
  Sterimol/B4: 8.45748  Sterimol/L: 15.1225 
 
 Surface and Volume Properties
  Accessible surface: 696.06  Positive charged surface: 507.665  Negative charged surface: 188.395  Volume: 414.5
  Hydrophobic surface: 568.109  Hydrophilic surface: 127.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01178800
COMGENEX-ZINC06676429