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PUBCHEM-ZINC06229458

 MMsINC code: MMs03624398
Type: Ionized
Formula: C23H26N5O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C23H25N5O2/c29-22(25-11-12-27-13-15-30-16-14-27)9-8-20-18-28(21-6-2-1-3-7-21)26-23(20)19-5-4-10-24-17-19/h1-10,17-18H,11-16H2,(H,25,29)/p+1/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -3.49276  SlogP: 0.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279433  Sterimol/B1: 3.14746  Sterimol/B2: 3.26632  Sterimol/B3: 3.90756
  Sterimol/B4: 10.9989  Sterimol/L: 20.7437 
 
 Surface and Volume Properties
  Accessible surface: 736.784  Positive charged surface: 503.952  Negative charged surface: 232.831  Volume: 403.375
  Hydrophobic surface: 601.929  Hydrophilic surface: 134.855
 
 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:


MMs03624397
PUBCHEM-ZINC06229458