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IFLAB-ZINC05155414

 MMsINC code: MMs02077191
Type: Neutral
Formula: C17H21N5O
SMILES:   O=C(Nc1c2c(n(c1)CC)cccc2)NCCCn1ccnc1
InChI:   InChI=1/C17H21N5O/c1-2-22-12-15(14-6-3-4-7-16(14)22)20-17(23)19-8-5-10-21-11-9-18-13-21/h3-4,6-7,9,11-13H,2,5,8,10H2,1H3,(H2,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.389 g/mol  logS: -2.43365  SlogP: 3.6023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024772  Sterimol/B1: 2.37719  Sterimol/B2: 3.00405  Sterimol/B3: 4.15754
  Sterimol/B4: 8.29558  Sterimol/L: 18.8645 
 
 Surface and Volume Properties
  Accessible surface: 603.25  Positive charged surface: 430.151  Negative charged surface: 166.575  Volume: 313.375
  Hydrophobic surface: 471.514  Hydrophilic surface: 131.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.