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IFLAB-ZINC04315334

 MMsINC code: MMs02039457
Type: Tautomer
Formula: C20H23N3
SMILES:   [nH]1c2c(nc1C1CCCN(C1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H23N3/c1-15-8-10-16(11-9-15)13-23-12-4-5-17(14-23)20-21-18-6-2-3-7-19(18)22-20/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.23808  SlogP: 4.51732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457743  Sterimol/B1: 3.21086  Sterimol/B2: 3.7255  Sterimol/B3: 4.01895
  Sterimol/B4: 4.93124  Sterimol/L: 19.0161 
 
 Surface and Volume Properties
  Accessible surface: 592.586  Positive charged surface: 389.155  Negative charged surface: 203.431  Volume: 320
  Hydrophobic surface: 547.289  Hydrophilic surface: 45.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02039456
IFLAB-ZINC04315334