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CHEMDIV-ZINC02943877

 MMsINC code: MMs00896123
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC[NH+](CCC)CCC)ccc1
InChI:   InChI=1/C24H30N4O3/c1-4-14-27(15-5-2)16-13-25-23(29)22-20-11-6-7-12-21(20)24(30)28(26-22)18-9-8-10-19(17-18)31-3/h6-12,17H,4-5,13-16H2,1-3H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.06373  SlogP: 1.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289859  Sterimol/B1: 3.21721  Sterimol/B2: 3.57246  Sterimol/B3: 3.74564
  Sterimol/B4: 11.7343  Sterimol/L: 17.4279 
 
 Surface and Volume Properties
  Accessible surface: 770.281  Positive charged surface: 539.171  Negative charged surface: 231.111  Volume: 430.375
  Hydrophobic surface: 629.564  Hydrophilic surface: 140.717
 
 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:


MMs00896122
CHEMDIV-ZINC02943877