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PUBCHEM-ZINC05962501

 MMsINC code: MMs03462757
Type: Ionized
Formula: C24H25N4O+
SMILES:   O=C(Nc1cc2c(CCN=C2C(C)C)cc1)c1cc2c(cc(cc2)C(=[NH2+])N)cc1
InChI:   InChI=1/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -6.65569  SlogP: 2.55767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242198  Sterimol/B1: 2.02665  Sterimol/B2: 2.96491  Sterimol/B3: 4.71229
  Sterimol/B4: 7.72371  Sterimol/L: 20.658 
 
 Surface and Volume Properties
  Accessible surface: 693.741  Positive charged surface: 465.613  Negative charged surface: 216.697  Volume: 390
  Hydrophobic surface: 491.083  Hydrophilic surface: 202.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03462756
PUBCHEM-ZINC05962501