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CHEMDIV-ZINC04034469

 MMsINC code: MMs00923228
Type: Neutral
Formula: C26H28ClN5O2
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)C)c
cc1
InChI:   InChI=1/C26H28ClN5O2/c1-29-17-21(23-20-8-3-4-9-22(20)30(2)24(23)26(29)34)25(33)28-10-11-31-12-14-32(15-13-31)19-7-5-6-18(27)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.996 g/mol  logS: -4.84175  SlogP: 3.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023213  Sterimol/B1: 1.969  Sterimol/B2: 3.30244  Sterimol/B3: 4.88065
  Sterimol/B4: 10.6657  Sterimol/L: 21.9731 
 
 Surface and Volume Properties
  Accessible surface: 779.34  Positive charged surface: 504.82  Negative charged surface: 268.208  Volume: 450.5
  Hydrophobic surface: 702.419  Hydrophilic surface: 76.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00923229
CHEMDIV-ZINC04034469