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CHEMDIV-ZINC04930695

 MMsINC code: MMs00969969
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN(CCC)CCC)cccc2
InChI:   InChI=1/C22H30N4O2/c1-4-12-26(13-5-2)14-8-11-23-22(28)19-15-17-20(25(19)3)16-9-6-7-10-18(16)24-21(17)27/h6-7,9-10,15H,4-5,8,11-14H2,1-3H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.89845  SlogP: 3.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440983  Sterimol/B1: 2.20752  Sterimol/B2: 2.44955  Sterimol/B3: 5.43286
  Sterimol/B4: 7.70961  Sterimol/L: 21.0596 
 
 Surface and Volume Properties
  Accessible surface: 709.628  Positive charged surface: 493.399  Negative charged surface: 216.228  Volume: 391.25
  Hydrophobic surface: 538.33  Hydrophilic surface: 171.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00969970
CHEMDIV-ZINC04930695