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ENAMINE-ZINC02597604

 MMsINC code: MMs01252226
Type: Ionized
Formula: C21H29N4O+
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H28N4O/c1-3-17(2)18-7-9-19(10-8-18)23-21(26)16-24-12-14-25(15-13-24)20-6-4-5-11-22-20/h4-11,17H,3,12-16H2,1-2H3,(H,23,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.40376  SlogP: 1.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303337  Sterimol/B1: 2.71196  Sterimol/B2: 3.31674  Sterimol/B3: 3.90969
  Sterimol/B4: 6.20544  Sterimol/L: 22.1349 
 
 Surface and Volume Properties
  Accessible surface: 684.033  Positive charged surface: 508.989  Negative charged surface: 175.044  Volume: 375.375
  Hydrophobic surface: 561.195  Hydrophilic surface: 122.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01252225
ENAMINE-ZINC02597604