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MAYBRIDGE-ZINC04364884

 MMsINC code: MMs02171378
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H29N3O2/c1-20-23(25(29)26-13-8-14-27-15-17-30-18-16-27)19-24(21-9-4-2-5-10-21)28(20)22-11-6-3-7-12-22/h2-7,9-12,19H,8,13-18H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -4.76742  SlogP: 2.48772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067303  Sterimol/B1: 2.92685  Sterimol/B2: 2.93064  Sterimol/B3: 5.57741
  Sterimol/B4: 8.72847  Sterimol/L: 19.8957 
 
 Surface and Volume Properties
  Accessible surface: 727.84  Positive charged surface: 518.072  Negative charged surface: 209.767  Volume: 420.875
  Hydrophobic surface: 646.258  Hydrophilic surface: 81.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02171377
MAYBRIDGE-ZINC04364884