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CHEMDIV-ZINC01774759

 MMsINC code: MMs00868073
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(C(=O)c1cnc2c(cc(cc2C)C)c1Nc1ccc(N2CCCCC2)cc1)CC
InChI:   InChI=1/C25H29N3O2/c1-4-30-25(29)22-16-26-23-18(3)14-17(2)15-21(23)24(22)27-19-8-10-20(11-9-19)28-12-6-5-7-13-28/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.61863  SlogP: 5.76224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130687  Sterimol/B1: 2.48696  Sterimol/B2: 4.11337  Sterimol/B3: 5.12355
  Sterimol/B4: 13.079  Sterimol/L: 16.3561 
 
 Surface and Volume Properties
  Accessible surface: 720.512  Positive charged surface: 529.094  Negative charged surface: 188.452  Volume: 410.625
  Hydrophobic surface: 637.347  Hydrophilic surface: 83.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.