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CHEMDIV-ZINC06894691

 MMsINC code: MMs01056487
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)NC(CCc2ccccc2)C)CCC1
InChI:   InChI=1/C25H29N3O2/c1-17(13-14-18-8-3-2-4-9-18)26-23(29)21-16-19-10-7-15-28(19)25(21)20-11-5-6-12-22(20)27-24(25)30/h2-6,8-9,11-12,17,19,21H,7,10,13-16H2,1H3,(H,26,29)(H,27,30)/t17-,19-,21-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.79765  SlogP: 3.76727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15396  Sterimol/B1: 2.1889  Sterimol/B2: 3.63562  Sterimol/B3: 6.9863
  Sterimol/B4: 7.57517  Sterimol/L: 17.8557 
 
 Surface and Volume Properties
  Accessible surface: 667  Positive charged surface: 438.307  Negative charged surface: 228.693  Volume: 403
  Hydrophobic surface: 593.718  Hydrophilic surface: 73.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01056488
CHEMDIV-ZINC06894691