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NCID-ZINC05437155

 MMsINC code: MMs02461735
Type: Neutral
Formula: C19H28N2O
SMILES:   Oc1cc2CCC3C4CCC(NNC)C4(CCC3c2cc1)C
InChI:   InChI=1/C19H28N2O/c1-19-10-9-15-14-6-4-13(22)11-12(14)3-5-16(15)17(19)7-8-18(19)21-20-2/h4,6,11,15-18,20-22H,3,5,7-10H2,1-2H3/t15-,16+,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -3.70359  SlogP: 3.34087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135856  Sterimol/B1: 3.20781  Sterimol/B2: 3.98417  Sterimol/B3: 4.23457
  Sterimol/B4: 4.97757  Sterimol/L: 16.0835 
 
 Surface and Volume Properties
  Accessible surface: 526.771  Positive charged surface: 404.701  Negative charged surface: 122.07  Volume: 311.875
  Hydrophobic surface: 433.478  Hydrophilic surface: 93.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.