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PUBCHEM-ZINC06450827

 MMsINC code: MMs03739948
Type: Neutral
Formula: C24H25NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(ccc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25NO2/c1-17-7-6-10-20(15-17)23(25-14-5-4-11-22(25)24(26)27)21-13-12-18-8-2-3-9-19(18)16-21/h2-3,6-10,12-13,15-16,22-23H,4-5,11,14H2,1H3,(H,26,27)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.469 g/mol  logS: -6.12602  SlogP: 5.27222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223829  Sterimol/B1: 2.30809  Sterimol/B2: 2.60487  Sterimol/B3: 5.81947
  Sterimol/B4: 10.0054  Sterimol/L: 14.0983 
 
 Surface and Volume Properties
  Accessible surface: 605.166  Positive charged surface: 384.633  Negative charged surface: 213.914  Volume: 362.625
  Hydrophobic surface: 549.761  Hydrophilic surface: 55.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.