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PUBCHEM-ZINC03687385

 MMsINC code: MMs03042016
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C25H29N3O2/c1-3-29-17-10-12-22-21(16-17)19(8-5-6-14-26)24(28-22)20-11-13-23(30-4-2)25-18(20)9-7-15-27-25/h7,9-13,15-16,28H,3-6,8,14,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.54361  SlogP: 5.46187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118521  Sterimol/B1: 3.79234  Sterimol/B2: 4.76754  Sterimol/B3: 5.91126
  Sterimol/B4: 8.28326  Sterimol/L: 20.3774 
 
 Surface and Volume Properties
  Accessible surface: 739.342  Positive charged surface: 542.085  Negative charged surface: 190.928  Volume: 411.125
  Hydrophobic surface: 573.769  Hydrophilic surface: 165.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042017
PUBCHEM-ZINC03687385