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VITASM-ZINC04599601

 MMsINC code: MMs03953606
Type: Ionized
Formula: C23H29N4O4+
SMILES:   O1CC[NH+](CC1)CCn1c2c(nc1\N=C\c1cc(OC)c(OC)c(OC)c1)cccc2
InChI:   InChI=1/C23H28N4O4/c1-28-20-14-17(15-21(29-2)22(20)30-3)16-24-23-25-18-6-4-5-7-19(18)27(23)9-8-26-10-12-31-13-11-26/h4-7,14-16H,8-13H2,1-3H3/p+1/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.54119  SlogP: 1.9942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527353  Sterimol/B1: 3.41315  Sterimol/B2: 3.65764  Sterimol/B3: 4.85633
  Sterimol/B4: 9.47915  Sterimol/L: 16.426 
 
 Surface and Volume Properties
  Accessible surface: 726.289  Positive charged surface: 583.217  Negative charged surface: 143.072  Volume: 421.875
  Hydrophobic surface: 630.68  Hydrophilic surface: 95.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs03953605
VITASM-ZINC04599601