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COMGENEX-ZINC06765198

 MMsINC code: MMs01200667
Type: Tautomer
Formula: C24H30N4O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H30N4O3/c1-17-9-11-19(12-10-17)20-16-22(31-27-20)24(30)26-21(15-18-7-5-4-6-8-18)23(29)25-13-14-28(2)3/h4-12,21-22H,13-16H2,1-3H3,(H,25,29)(H,26,30)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.49442  SlogP: 1.89329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284605  Sterimol/B1: 2.90962  Sterimol/B2: 3.41343  Sterimol/B3: 3.6726
  Sterimol/B4: 11.4767  Sterimol/L: 20.8495 
 
 Surface and Volume Properties
  Accessible surface: 760.836  Positive charged surface: 520.784  Negative charged surface: 240.052  Volume: 422.25
  Hydrophobic surface: 657.745  Hydrophilic surface: 103.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01200666
COMGENEX-ZINC06765198