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NCID-ZINC00643153

 MMsINC code: MMs02217792
Type: Neutral
Formula: C26H28Cl2N4O4
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc
1
InChI:   InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.44 g/mol  logS: -5.60458  SlogP: 4.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578959  Sterimol/B1: 2.39623  Sterimol/B2: 5.63205  Sterimol/B3: 5.90273
  Sterimol/B4: 7.0285  Sterimol/L: 22.3408 
 
 Surface and Volume Properties
  Accessible surface: 792.528  Positive charged surface: 491.75  Negative charged surface: 300.778  Volume: 475
  Hydrophobic surface: 703.881  Hydrophilic surface: 88.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.