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PUBCHEM-ZINC05530103

 MMsINC code: MMs03299515
Type: Neutral
Formula: C21H26N4O
SMILES:   OCCN1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C21H26N4O/c1-16-20(17-6-2-3-7-18(17)23-16)21(19-8-4-5-9-22-19)25-12-10-24(11-13-25)14-15-26/h2-9,21,23,26H,10-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -2.36649  SlogP: 2.66612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189976  Sterimol/B1: 2.35273  Sterimol/B2: 5.6339  Sterimol/B3: 6.6816
  Sterimol/B4: 6.79844  Sterimol/L: 14.742 
 
 Surface and Volume Properties
  Accessible surface: 607.039  Positive charged surface: 441.314  Negative charged surface: 163.559  Volume: 355.375
  Hydrophobic surface: 530.838  Hydrophilic surface: 76.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03299516
PUBCHEM-ZINC05530103