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IBS-ZINC02348454

 MMsINC code: MMs01839587
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(CC)c1cc2c3N=CN(CCN(C(C)C)C(C)C)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C20H28N4O2/c1-6-26-15-7-8-17-16(11-15)18-19(22-17)20(25)23(12-21-18)9-10-24(13(2)3)14(4)5/h7-8,11-14,22H,6,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.00888  SlogP: 3.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523633  Sterimol/B1: 2.98044  Sterimol/B2: 3.91508  Sterimol/B3: 4.70532
  Sterimol/B4: 6.02867  Sterimol/L: 20.0477 
 
 Surface and Volume Properties
  Accessible surface: 633.839  Positive charged surface: 426.913  Negative charged surface: 201.518  Volume: 358.125
  Hydrophobic surface: 437.84  Hydrophilic surface: 195.999
 
 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


MMs01839588
IBS-ZINC02348454