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CHEMDIV-ZINC06751250

 MMsINC code: MMs01014177
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CCCC(=O)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C25H31N3O3/c1-18-6-4-7-21(14-18)27-13-12-26(16-20(27)3)24(29)8-5-11-28-22-15-19(2)9-10-23(22)31-17-25(28)30/h4,6-7,9-10,14-15,20H,5,8,11-13,16-17H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.97611  SlogP: 3.54634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485899  Sterimol/B1: 2.78626  Sterimol/B2: 4.19817  Sterimol/B3: 5.58823
  Sterimol/B4: 6.69997  Sterimol/L: 21.1275 
 
 Surface and Volume Properties
  Accessible surface: 735.393  Positive charged surface: 507.447  Negative charged surface: 227.947  Volume: 423.25
  Hydrophobic surface: 633.163  Hydrophilic surface: 102.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.