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CHEMDIV-ZINC06900718

 MMsINC code: MMs01058919
Type: Ionized
Formula: C24H30N5O+
SMILES:   O=C(N1CCC([NH+]2CCCCC2)CC1)c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C24H29N5O/c1-18-26-22-6-5-13-25-23(22)29(18)21-9-7-19(8-10-21)24(30)28-16-11-20(12-17-28)27-14-3-2-4-15-27/h5-10,13,20H,2-4,11-12,14-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -4.71383  SlogP: 2.40232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452421  Sterimol/B1: 2.59452  Sterimol/B2: 3.04294  Sterimol/B3: 4.78679
  Sterimol/B4: 8.32018  Sterimol/L: 18.9847 
 
 Surface and Volume Properties
  Accessible surface: 699.417  Positive charged surface: 517.133  Negative charged surface: 182.284  Volume: 410.75
  Hydrophobic surface: 622.482  Hydrophilic surface: 76.935
 
 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:


MMs01058918
CHEMDIV-ZINC06900718