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CHEMDIV-ZINC02947698

 MMsINC code: MMs00896483
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCCN2CCCCC2C)C(=C1)C
InChI:   InChI=1/C22H29N5O2/c1-16-8-5-6-12-25(16)13-7-11-23-21(29)15-26-19-10-4-3-9-18(19)22-24-20(28)14-17(2)27(22)26/h3-4,9-10,14,16H,5-8,11-13,15H2,1-2H3,(H,23,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.93949  SlogP: 2.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406449  Sterimol/B1: 2.76958  Sterimol/B2: 3.14977  Sterimol/B3: 4.01875
  Sterimol/B4: 8.9223  Sterimol/L: 18.8593 
 
 Surface and Volume Properties
  Accessible surface: 686.341  Positive charged surface: 461.725  Negative charged surface: 224.616  Volume: 392.125
  Hydrophobic surface: 547.016  Hydrophilic surface: 139.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00896484
CHEMDIV-ZINC02947698