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IFLAB-ZINC04315201

 MMsINC code: MMs02039257
Type: Tautomer
Formula: C20H23N3
SMILES:   [nH]1c2c(nc1C1CCN(CC1)C(C)c1ccccc1)cccc2
InChI:   InChI=1/C20H23N3/c1-15(16-7-3-2-4-8-16)23-13-11-17(12-14-23)20-21-18-9-5-6-10-19(18)22-20/h2-10,15,17H,11-14H2,1H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.09137  SlogP: 4.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610948  Sterimol/B1: 2.35441  Sterimol/B2: 2.40387  Sterimol/B3: 4.75929
  Sterimol/B4: 6.74279  Sterimol/L: 17.5864 
 
 Surface and Volume Properties
  Accessible surface: 579.507  Positive charged surface: 374.592  Negative charged surface: 204.915  Volume: 317.375
  Hydrophobic surface: 521.652  Hydrophilic surface: 57.855
 
 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:


MMs02039256
IFLAB-ZINC04315201