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ENAMINE-ZINC03351525

 MMsINC code: MMs01389941
Type: Neutral
Formula: C21H28N2O2
SMILES:   O=C(NC(C)C1C2CC(C1)CC2)C1N(Cc2c(C1)cccc2)C(=O)C
InChI:   InChI=1/C21H28N2O2/c1-13(19-10-15-7-8-17(19)9-15)22-21(25)20-11-16-5-3-4-6-18(16)12-23(20)14(2)24/h3-6,13,15,17,19-20H,7-12H2,1-2H3,(H,22,25)/t13-,15+,17-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.70358  SlogP: 3.16707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751563  Sterimol/B1: 2.21686  Sterimol/B2: 2.64899  Sterimol/B3: 4.86723
  Sterimol/B4: 7.99654  Sterimol/L: 16.9775 
 
 Surface and Volume Properties
  Accessible surface: 592.111  Positive charged surface: 414.624  Negative charged surface: 177.487  Volume: 345.5
  Hydrophobic surface: 534.453  Hydrophilic surface: 57.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.