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CHEMDIV-ZINC06901221

 MMsINC code: MMs01059153
Type: Neutral
Formula: C24H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCC1)Cc1ccccc1C
InChI:   InChI=1/C24H28N2O2/c1-16-11-12-20-21(14-25-19-9-5-6-10-19)23(24(27)28)26(22(20)13-16)15-18-8-4-3-7-17(18)2/h3-4,7-8,11-13,19,25H,5-6,9-10,14-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.10327  SlogP: 5.56964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142067  Sterimol/B1: 2.14434  Sterimol/B2: 4.04852  Sterimol/B3: 4.53266
  Sterimol/B4: 10.9739  Sterimol/L: 14.7534 
 
 Surface and Volume Properties
  Accessible surface: 643.189  Positive charged surface: 425.492  Negative charged surface: 213.609  Volume: 383.875
  Hydrophobic surface: 555.587  Hydrophilic surface: 87.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.