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CHEMDIV-ZINC03044997

 MMsINC code: MMs00907463
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-3-28-15-7-8-19(28)17-26-25(29)22-16-24(27-23-10-6-5-9-21(22)23)18-11-13-20(14-12-18)30-4-2/h5-6,9-14,16,19H,3-4,7-8,15,17H2,1-2H3,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.6698  SlogP: 4.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383342  Sterimol/B1: 2.47656  Sterimol/B2: 5.29739  Sterimol/B3: 5.59587
  Sterimol/B4: 10.4578  Sterimol/L: 17.9634 
 
 Surface and Volume Properties
  Accessible surface: 743.159  Positive charged surface: 490.956  Negative charged surface: 240.597  Volume: 411.875
  Hydrophobic surface: 635.35  Hydrophilic surface: 107.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00907464
CHEMDIV-ZINC03044997