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PUBCHEM-ZINC06482776

 MMsINC code: MMs03759152
Type: Neutral
Formula: C18H26N2O2
SMILES:   O=C1NC2(C(C3C(CC2)C2(C(=CC(=O)NC2)CC3)C)CC1)C
InChI:   InChI=1/C18H26N2O2/c1-17-10-19-16(22)9-11(17)3-4-12-13(17)7-8-18(2)14(12)5-6-15(21)20-18/h9,12-14H,3-8,10H2,1-2H3,(H,19,22)(H,20,21)/t12-,13+,14+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.75872  SlogP: 2.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150803  Sterimol/B1: 2.22557  Sterimol/B2: 3.30651  Sterimol/B3: 4.74274
  Sterimol/B4: 5.82438  Sterimol/L: 14.7762 
 
 Surface and Volume Properties
  Accessible surface: 483.948  Positive charged surface: 330.434  Negative charged surface: 153.514  Volume: 293
  Hydrophobic surface: 311.127  Hydrophilic surface: 172.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.