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PHARMEK-ZINC00303470

 MMsINC code: MMs02617712
Type: Neutral
Formula: C19H21N5O
SMILES:   O1CCN(CC1)CCCn1c2c(c3c1cccc3)cnc(N)c2C#N
InChI:   InChI=1/C19H21N5O/c20-12-15-18-16(13-22-19(15)21)14-4-1-2-5-17(14)24(18)7-3-6-23-8-10-25-11-9-23/h1-2,4-5,13H,3,6-11H2,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -2.93154  SlogP: 2.63208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093419  Sterimol/B1: 2.97937  Sterimol/B2: 3.34945  Sterimol/B3: 4.18799
  Sterimol/B4: 9.72172  Sterimol/L: 14.9185 
 
 Surface and Volume Properties
  Accessible surface: 579.651  Positive charged surface: 413.669  Negative charged surface: 155.126  Volume: 327.375
  Hydrophobic surface: 436.987  Hydrophilic surface: 142.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02617713
PHARMEK-ZINC00303470