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IBS-ZINC02329083

 MMsINC code: MMs01833882
Type: Neutral
Formula: C23H25N5O
SMILES:   O(CC)c1cc2c3ncnc(N4CCN(CC4)Cc4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C23H25N5O/c1-2-29-18-8-9-20-19(14-18)21-22(26-20)23(25-16-24-21)28-12-10-27(11-13-28)15-17-6-4-3-5-7-17/h3-9,14,16,26H,2,10-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -4.82401  SlogP: 4.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386494  Sterimol/B1: 3.60228  Sterimol/B2: 3.91815  Sterimol/B3: 4.33481
  Sterimol/B4: 7.61016  Sterimol/L: 19.981 
 
 Surface and Volume Properties
  Accessible surface: 687.545  Positive charged surface: 482.535  Negative charged surface: 199.069  Volume: 382.5
  Hydrophobic surface: 562.186  Hydrophilic surface: 125.359
 
 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


MMs01833883
IBS-ZINC02329083