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ENAMINE-ZINC02262489

 MMsINC code: MMs01249012
Type: Neutral
Formula: C23H24ClN5O
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NCCCCCC)c2N)cccc4)ccc1
InChI:   InChI=1/C23H24ClN5O/c1-2-3-4-7-13-26-23(30)19-20-22(28-18-12-6-5-11-17(18)27-20)29(21(19)25)16-10-8-9-15(24)14-16/h5-6,8-12,14H,2-4,7,13,25H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.932 g/mol  logS: -7.35747  SlogP: 5.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047166  Sterimol/B1: 2.56957  Sterimol/B2: 5.64353  Sterimol/B3: 5.7741
  Sterimol/B4: 7.96199  Sterimol/L: 20.8217 
 
 Surface and Volume Properties
  Accessible surface: 748.453  Positive charged surface: 449.242  Negative charged surface: 299.212  Volume: 402
  Hydrophobic surface: 600.046  Hydrophilic surface: 148.407
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.