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COMGENEX-ZINC06683384

MMsINC code: MMs01181542

Type: Neutral
Formula: C21H24N4O2
SMILES:   O(C(C(=O)N(Cc1n(nc(c1)C)C)Cc1ncccc1)c1ccccc1)C
InChI:   InChI=1/C21H24N4O2/c1-16-13-19(24(2)23-16)15-25(14-18-11-7-8-12-22-18)21(26)20(27-3)17-9-5-4-6-10-17/h4-13,20H,14-15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -2.7946  SlogP: 4.02752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240214  Sterimol/B1: 2.44432  Sterimol/B2: 2.52783  Sterimol/B3: 6.41915
  Sterimol/B4: 10.7927  Sterimol/L: 15.2852 
 
 Surface and Volume Properties
  Accessible surface: 619.319  Positive charged surface: 427.094  Negative charged surface: 192.225  Volume: 362
  Hydrophobic surface: 555.628  Hydrophilic surface: 63.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.