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COMGENEX-ZINC06722365

 MMsINC code: MMs01193012
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1N=C(CC1CN(Cc1cc(OC)ccc1)C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-17(2)25-24(29)28(15-18-7-6-8-21(13-18)30-5)16-22-14-23(26-31-22)19-9-11-20(12-10-19)27(3)4/h6-13,17,22H,14-16H2,1-5H3,(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.25601  SlogP: 4.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05275  Sterimol/B1: 2.45718  Sterimol/B2: 2.68861  Sterimol/B3: 4.9613
  Sterimol/B4: 10.3056  Sterimol/L: 22.1664 
 
 Surface and Volume Properties
  Accessible surface: 761.977  Positive charged surface: 555.784  Negative charged surface: 206.193  Volume: 431.25
  Hydrophobic surface: 647.818  Hydrophilic surface: 114.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.