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CHEMDIV-ZINC04955832

 MMsINC code: MMs00973132
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1C(N2CCC(CC2)C)\C(=N\Cc2ccc(cc2)C(=O)NCc2ccccc2)\C1=O
InChI:   InChI=1/C25H27N3O3/c1-17-11-13-28(14-12-17)22-21(23(29)24(22)30)26-15-19-7-9-20(10-8-19)25(31)27-16-18-5-3-2-4-6-18/h2-10,17,22H,11-16H2,1H3,(H,27,31)/b26-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.67739  SlogP: 3.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343612  Sterimol/B1: 3.48182  Sterimol/B2: 4.88716  Sterimol/B3: 5.1497
  Sterimol/B4: 5.19588  Sterimol/L: 21.8986 
 
 Surface and Volume Properties
  Accessible surface: 744.494  Positive charged surface: 447.302  Negative charged surface: 281.316  Volume: 414.125
  Hydrophobic surface: 571.149  Hydrophilic surface: 173.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00973133
CHEMDIV-ZINC04955832