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IBS-ZINC01267860

 MMsINC code: MMs01765200
Type: Neutral
Formula: C18H24N2O2
SMILES:   O=C1Nc2c(C=C1CN(C(C)C)C(=O)CCC)cc(cc2)C
InChI:   InChI=1/C18H24N2O2/c1-5-6-17(21)20(12(2)3)11-15-10-14-9-13(4)7-8-16(14)19-18(15)22/h7-10,12H,5-6,11H2,1-4H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -4.14405  SlogP: 3.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101621  Sterimol/B1: 2.45501  Sterimol/B2: 3.2638  Sterimol/B3: 5.58358
  Sterimol/B4: 6.94571  Sterimol/L: 16.0522 
 
 Surface and Volume Properties
  Accessible surface: 559.474  Positive charged surface: 380.711  Negative charged surface: 178.763  Volume: 313.125
  Hydrophobic surface: 427.689  Hydrophilic surface: 131.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.