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CHEMDIV-ZINC04930305

 MMsINC code: MMs00969780
Type: Ionized
Formula: C22H28N5O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C22H27N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -3.42238  SlogP: 1.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114558  Sterimol/B1: 3.14499  Sterimol/B2: 5.05947  Sterimol/B3: 5.14291
  Sterimol/B4: 8.54383  Sterimol/L: 16.0885 
 
 Surface and Volume Properties
  Accessible surface: 687.785  Positive charged surface: 515.268  Negative charged surface: 172.517  Volume: 400
  Hydrophobic surface: 568.244  Hydrophilic surface: 119.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00969779
CHEMDIV-ZINC04930305