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CHEMDIV-ZINC06807150

 MMsINC code: MMs01034633
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(N1CCC(CC1)C(=O)NCCC)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C24H29N5O2/c1-3-13-25-22(30)19-11-16-28(17-12-19)24(31)21-18(2)26-29(20-9-5-4-6-10-20)23(21)27-14-7-8-15-27/h4-10,14-15,19H,3,11-13,16-17H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -3.37508  SlogP: 3.34982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11569  Sterimol/B1: 3.82621  Sterimol/B2: 4.33078  Sterimol/B3: 6.69664
  Sterimol/B4: 7.44852  Sterimol/L: 19.3431 
 
 Surface and Volume Properties
  Accessible surface: 718.391  Positive charged surface: 469.993  Negative charged surface: 248.398  Volume: 419.125
  Hydrophobic surface: 609.275  Hydrophilic surface: 109.116
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.