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COMGENEX-ZINC06689580

 MMsINC code: MMs01184720
Type: Ionized
Formula: C21H32N5O3+
SMILES:   O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(OC)ccc1)C(=O)NCC
InChI:   InChI=1/C21H31N5O3/c1-3-22-21(27)26(10-9-24-11-13-29-14-12-24)17-20-23-7-8-25(20)16-18-5-4-6-19(15-18)28-2/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -1.90676  SlogP: 0.9194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178984  Sterimol/B1: 2.00229  Sterimol/B2: 2.41277  Sterimol/B3: 7.1475
  Sterimol/B4: 11.1891  Sterimol/L: 15.0072 
 
 Surface and Volume Properties
  Accessible surface: 720.605  Positive charged surface: 585.53  Negative charged surface: 135.075  Volume: 409.875
  Hydrophobic surface: 597.822  Hydrophilic surface: 122.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01184718
COMGENEX-ZINC06689580