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IBS-ZINC05215919

 MMsINC code: MMs01932003
Type: Neutral
Formula: C17H21N5O
SMILES:   O(CC)c1cc2c3ncnc(N4CCN(CC4)C)c3[nH]c2cc1
InChI:   InChI=1/C17H21N5O/c1-3-23-12-4-5-14-13(10-12)15-16(20-14)17(19-11-18-15)22-8-6-21(2)7-9-22/h4-5,10-11,20H,3,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.389 g/mol  logS: -3.05611  SlogP: 2.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176815  Sterimol/B1: 2.99524  Sterimol/B2: 3.20159  Sterimol/B3: 3.77611
  Sterimol/B4: 6.19368  Sterimol/L: 18.8536 
 
 Surface and Volume Properties
  Accessible surface: 571.002  Positive charged surface: 448.097  Negative charged surface: 116.927  Volume: 306.125
  Hydrophobic surface: 448.356  Hydrophilic surface: 122.646
 
 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


MMs01932004
IBS-ZINC05215919