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CHEMDIV-ZINC06900733

 MMsINC code: MMs01058924
Type: Ionized
Formula: C25H32N5O+
SMILES:   O=C(N1CC[NH+](CC1)C1CCCCC1)c1ccc(-n2c3ncccc3nc2CC)cc1
InChI:   InChI=1/C25H31N5O/c1-2-23-27-22-9-6-14-26-24(22)30(23)21-12-10-19(11-13-21)25(31)29-17-15-28(16-18-29)20-7-4-3-5-8-20/h6,9-14,20H,2-5,7-8,15-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -5.22905  SlogP: 2.65627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705439  Sterimol/B1: 2.3221  Sterimol/B2: 4.27725  Sterimol/B3: 4.35019
  Sterimol/B4: 8.28678  Sterimol/L: 19.8972 
 
 Surface and Volume Properties
  Accessible surface: 715.375  Positive charged surface: 538.192  Negative charged surface: 177.183  Volume: 427.5
  Hydrophobic surface: 619.731  Hydrophilic surface: 95.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01058923
CHEMDIV-ZINC06900733