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ENAMINE-ZINC06084297

 MMsINC code: MMs01654040
Type: Neutral
Formula: C23H32N4O3+2
SMILES:   O(CCNC(=O)NC(=O)C[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H30N4O3/c1-30-17-12-24-23(29)25-21(28)18-26-13-15-27(16-14-26)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,22H,12-18H2,1H3,(H2,24,25,28,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.56592  SlogP: -0.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597678  Sterimol/B1: 2.55997  Sterimol/B2: 5.18411  Sterimol/B3: 5.65906
  Sterimol/B4: 6.3683  Sterimol/L: 20.234 
 
 Surface and Volume Properties
  Accessible surface: 758.811  Positive charged surface: 559.562  Negative charged surface: 199.249  Volume: 423.875
  Hydrophobic surface: 620.833  Hydrophilic surface: 137.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01654042
ENAMINE-ZINC06084297


MMs01654041
ENAMINE-ZINC06084297