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CHEMDIV-ZINC06943202

 MMsINC code: MMs01066919
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-17-8-9-20(14-18(17)2)22-15-23(27-26-22)24(29)25-21-10-12-28(13-11-21)16-19-6-4-3-5-7-19/h3-9,14-15,21H,10-13,16H2,1-2H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.68116  SlogP: 4.35434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411983  Sterimol/B1: 3.27598  Sterimol/B2: 3.77873  Sterimol/B3: 4.79529
  Sterimol/B4: 5.86045  Sterimol/L: 21.7946 
 
 Surface and Volume Properties
  Accessible surface: 716.471  Positive charged surface: 457.646  Negative charged surface: 258.825  Volume: 396.25
  Hydrophobic surface: 607.44  Hydrophilic surface: 109.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01066920
CHEMDIV-ZINC06943202