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CHEMBRIDGE-ZINC02130418

 MMsINC code: MMs00702855
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C(C)C
InChI:   InChI=1/C19H25N3O/c1-12(2)13-6-7-16-15(10-13)14-4-3-5-17-19(14)22(16)9-8-21(17)11-18(20)23/h6-7,10,12,17H,3-5,8-9,11H2,1-2H3,(H2,20,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -4.11233  SlogP: 3.30487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503166  Sterimol/B1: 2.42987  Sterimol/B2: 3.95099  Sterimol/B3: 4.79902
  Sterimol/B4: 5.90466  Sterimol/L: 16.9961 
 
 Surface and Volume Properties
  Accessible surface: 558.965  Positive charged surface: 413.297  Negative charged surface: 139.581  Volume: 316.75
  Hydrophobic surface: 413.59  Hydrophilic surface: 145.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00702856
CHEMBRIDGE-ZINC02130418