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CHEMDIV-ZINC06817322

 MMsINC code: MMs01040827
Type: Ionized
Formula: C21H29N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)CC=1CC[NH+](CC=1)C)CC(=O)NC(CC)C
InChI:   InChI=1/C21H28N4O2/c1-4-15(2)22-20(26)14-25-21(27)18-8-6-5-7-17(18)19(23-25)13-16-9-11-24(3)12-10-16/h5-9,15H,4,10-14H2,1-3H3,(H,22,26)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.41581  SlogP: 0.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122302  Sterimol/B1: 2.53047  Sterimol/B2: 3.2619  Sterimol/B3: 5.1847
  Sterimol/B4: 10.4234  Sterimol/L: 15.7036 
 
 Surface and Volume Properties
  Accessible surface: 657.019  Positive charged surface: 494.671  Negative charged surface: 162.348  Volume: 381.375
  Hydrophobic surface: 496.284  Hydrophilic surface: 160.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01040826
CHEMDIV-ZINC06817322