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PUBCHEM-ZINC02081733

 MMsINC code: MMs02870755
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCCCC)C
InChI:   InChI=1/C25H30N2O2/c1-4-6-7-10-18(3)26-25(28)22-17-24(27-23-12-9-8-11-21(22)23)19-13-15-20(16-14-19)29-5-2/h8-9,11-18H,4-7,10H2,1-3H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -7.29417  SlogP: 5.9991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108548  Sterimol/B1: 1.969  Sterimol/B2: 2.51117  Sterimol/B3: 6.70355
  Sterimol/B4: 14.35  Sterimol/L: 15.9364 
 
 Surface and Volume Properties
  Accessible surface: 744.859  Positive charged surface: 485.856  Negative charged surface: 248.152  Volume: 408
  Hydrophobic surface: 627.765  Hydrophilic surface: 117.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.