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COMGENEX-ZINC06872119

 MMsINC code: MMs01219133
Type: Neutral
Formula: C24H29N4O3+
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CC[NH+](CC1)C)c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-27-12-14-28(15-13-27)24(30)21(16-18-8-4-2-5-9-18)25-23(29)22-17-20(26-31-22)19-10-6-3-7-11-19/h2-11,21-22H,12-17H2,1H3,(H,25,29)/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.03896  SlogP: 0.26397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935074  Sterimol/B1: 2.47089  Sterimol/B2: 4.81413  Sterimol/B3: 4.9681
  Sterimol/B4: 5.44349  Sterimol/L: 19.1672 
 
 Surface and Volume Properties
  Accessible surface: 667.582  Positive charged surface: 471.969  Negative charged surface: 195.613  Volume: 420
  Hydrophobic surface: 512.677  Hydrophilic surface: 154.905
 
 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: 1
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Ions/Tautomers related molecules


MMs01219134
COMGENEX-ZINC06872119