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PUBCHEM-ZINC06158774

 MMsINC code: MMs03569865
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C1NCCC2(C3C(C4CCC(NC(=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H32N2O2/c1-13(24)23-18-7-6-16-15-5-4-14-12-19(25)22-11-10-20(14,2)17(15)8-9-21(16,18)3/h12,15-18H,4-11H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-,17-,18+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -4.49239  SlogP: 3.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127818  Sterimol/B1: 2.65204  Sterimol/B2: 3.18507  Sterimol/B3: 4.74417
  Sterimol/B4: 6.72422  Sterimol/L: 15.4171 
 
 Surface and Volume Properties
  Accessible surface: 546.695  Positive charged surface: 379.044  Negative charged surface: 167.651  Volume: 346.5
  Hydrophobic surface: 407.96  Hydrophilic surface: 138.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.