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COMGENEX-ZINC04459645

 MMsINC code: MMs01140514
Type: Neutral
Formula: C21H26ClN5O2
SMILES:   Clc1cc(NC(=O)N2Cc3c(nc(nc3N3CC(OC(C3)C)C)C)CC2)ccc1
InChI:   InChI=1/C21H26ClN5O2/c1-13-10-27(11-14(2)29-13)20-18-12-26(8-7-19(18)23-15(3)24-20)21(28)25-17-6-4-5-16(22)9-17/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,25,28)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.925 g/mol  logS: -4.2409  SlogP: 3.90859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142308  Sterimol/B1: 2.9309  Sterimol/B2: 2.94422  Sterimol/B3: 5.79008
  Sterimol/B4: 9.48587  Sterimol/L: 16.3864 
 
 Surface and Volume Properties
  Accessible surface: 691.406  Positive charged surface: 445.035  Negative charged surface: 246.371  Volume: 388.375
  Hydrophobic surface: 575.395  Hydrophilic surface: 116.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.