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IBS-ZINC05253022

 MMsINC code: MMs01935110
Type: Neutral
Formula: C20H29N5O
SMILES:   O(CC)c1cc2c3ncnc(NCCN(C(C)C)C(C)C)c3[nH]c2cc1
InChI:   InChI=1/C20H29N5O/c1-6-26-15-7-8-17-16(11-15)18-19(24-17)20(23-12-22-18)21-9-10-25(13(2)3)14(4)5/h7-8,11-14,24H,6,9-10H2,1-5H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -4.08516  SlogP: 4.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349721  Sterimol/B1: 4.14314  Sterimol/B2: 4.26451  Sterimol/B3: 4.26558
  Sterimol/B4: 5.81844  Sterimol/L: 20.5451 
 
 Surface and Volume Properties
  Accessible surface: 670.772  Positive charged surface: 474.756  Negative charged surface: 190.361  Volume: 364.75
  Hydrophobic surface: 463.81  Hydrophilic surface: 206.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01935111
IBS-ZINC05253022