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IBS-ZINC02107986

 MMsINC code: MMs01786903
Type: Ionized
Formula: C24H27N4O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C\C=C\C(=O)N2CCN=C2c2ccccc2)=CC=C1
InChI:   InChI=1/C24H26N4O2/c29-22(27-13-11-25-24(27)19-6-2-1-3-7-19)10-5-12-26-15-18-14-20(17-26)21-8-4-9-23(30)28(21)16-18/h1-10,18,20H,11-17H2/p+1/b10-5+/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=73.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -4.06013  SlogP: 0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137353  Sterimol/B1: 2.63618  Sterimol/B2: 3.27484  Sterimol/B3: 6.23444
  Sterimol/B4: 8.11005  Sterimol/L: 16.0791 
 
 Surface and Volume Properties
  Accessible surface: 676.795  Positive charged surface: 471.562  Negative charged surface: 205.232  Volume: 401
  Hydrophobic surface: 571.944  Hydrophilic surface: 104.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01786902
IBS-ZINC02107986