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CHEMDIV-ZINC03008000

 MMsINC code: MMs00901326
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C25H31N3O2/c1-4-28(5-2)17-9-16-26-25(29)22-18-24(27-23-11-8-7-10-21(22)23)19-12-14-20(15-13-19)30-6-3/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.6464  SlogP: 4.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278345  Sterimol/B1: 2.21989  Sterimol/B2: 5.17572  Sterimol/B3: 7.88839
  Sterimol/B4: 9.12223  Sterimol/L: 17.903 
 
 Surface and Volume Properties
  Accessible surface: 765.077  Positive charged surface: 514.142  Negative charged surface: 240.906  Volume: 420.375
  Hydrophobic surface: 635.753  Hydrophilic surface: 129.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00901327
CHEMDIV-ZINC03008000