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CHEMDIV-ZINC06877319

 MMsINC code: MMs01052595
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)N2CCC(CC2)CN2CCc3c(C2)cccc3)cc1)CC
InChI:   InChI=1/C25H31N3O3/c1-2-31-24(29)21-7-9-23(10-8-21)26-25(30)28-15-11-19(12-16-28)17-27-14-13-20-5-3-4-6-22(20)18-27/h3-10,19H,2,11-18H2,1H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=87.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.50951  SlogP: 4.43187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036749  Sterimol/B1: 3.99147  Sterimol/B2: 4.08392  Sterimol/B3: 4.30356
  Sterimol/B4: 5.41598  Sterimol/L: 24.0234 
 
 Surface and Volume Properties
  Accessible surface: 753.372  Positive charged surface: 529.279  Negative charged surface: 224.093  Volume: 420.25
  Hydrophobic surface: 657.821  Hydrophilic surface: 95.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01052596
CHEMDIV-ZINC06877319