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COMGENEX-ZINC04752803

 MMsINC code: MMs01157422
Type: Ionized
Formula: C25H30N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(n(c1C)-c1ccccc1)-c1cc(OC)ccc1
InChI:   InChI=1/C25H29N3O3/c1-19-23(25(29)26-11-12-27-13-15-31-16-14-27)18-24(20-7-6-10-22(17-20)30-2)28(19)21-8-4-3-5-9-21/h3-10,17-18H,11-16H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -4.61603  SlogP: 2.10622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485771  Sterimol/B1: 2.21627  Sterimol/B2: 3.43133  Sterimol/B3: 5.53084
  Sterimol/B4: 10.049  Sterimol/L: 18.7918 
 
 Surface and Volume Properties
  Accessible surface: 744.064  Positive charged surface: 551.286  Negative charged surface: 192.778  Volume: 428.625
  Hydrophobic surface: 651.743  Hydrophilic surface: 92.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01157421
COMGENEX-ZINC04752803