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NCID-ZINC05850634

 MMsINC code: MMs02507789
Type: Neutral
Formula: C18H22N2O3
SMILES:   Oc1cc2CCC3C4CC(=O)N(N)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C18H22N2O3/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(22)20(19)17(18)23/h3,5,8,13-15,21H,2,4,6-7,9,19H2,1H3/t13-,14+,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.11927  SlogP: 2.08707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160408  Sterimol/B1: 2.95146  Sterimol/B2: 3.9819  Sterimol/B3: 4.14583
  Sterimol/B4: 6.13815  Sterimol/L: 13.489 
 
 Surface and Volume Properties
  Accessible surface: 492.493  Positive charged surface: 313.967  Negative charged surface: 178.526  Volume: 291.5
  Hydrophobic surface: 316.84  Hydrophilic surface: 175.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.