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PUBCHEM-ZINC05162877

 MMsINC code: MMs03218416
Type: Ionized
Formula: C25H27N4+
SMILES:   [NH+]12C(Cc3c([nH]c4c3cccc4)C1)CN(CC2)CCc1nc2c(cc1)cccc2
InChI:   InChI=1/C25H26N4/c1-3-7-23-18(5-1)9-10-19(26-23)11-12-28-13-14-29-17-25-22(15-20(29)16-28)21-6-2-4-8-24(21)27-25/h1-10,20,27H,11-17H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -4.47619  SlogP: 2.85034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500488  Sterimol/B1: 3.55902  Sterimol/B2: 3.84352  Sterimol/B3: 5.60498
  Sterimol/B4: 6.16696  Sterimol/L: 21.7344 
 
 Surface and Volume Properties
  Accessible surface: 688.574  Positive charged surface: 473.779  Negative charged surface: 204.805  Volume: 393.75
  Hydrophobic surface: 624.729  Hydrophilic surface: 63.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03218415
PUBCHEM-ZINC05162877