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MAYBRIDGE-ZINC04364884

 MMsINC code: MMs02171377
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.79181  SlogP: 3.90482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284949  Sterimol/B1: 1.969  Sterimol/B2: 3.41638  Sterimol/B3: 3.54368
  Sterimol/B4: 9.79026  Sterimol/L: 20.9279 
 
 Surface and Volume Properties
  Accessible surface: 720.361  Positive charged surface: 504.938  Negative charged surface: 215.422  Volume: 413.25
  Hydrophobic surface: 661.213  Hydrophilic surface: 59.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02171378
MAYBRIDGE-ZINC04364884