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IBS-ZINC05369465

 MMsINC code: MMs01944601
Type: Neutral
Formula: C23H25N5O
SMILES:   O=C1N2C(NC(=NC2c2ccc(cc2)CC)Nc2cccc(C)c2C)=NC(=C1)C
InChI:   InChI=1/C23H25N5O/c1-5-17-9-11-18(12-10-17)21-26-22(25-19-8-6-7-14(2)16(19)4)27-23-24-15(3)13-20(29)28(21)23/h6-13,21H,5H2,1-4H3,(H2,24,25,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -6.27615  SlogP: 4.13321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131552  Sterimol/B1: 2.32283  Sterimol/B2: 4.09973  Sterimol/B3: 4.67963
  Sterimol/B4: 12.43  Sterimol/L: 15.5003 
 
 Surface and Volume Properties
  Accessible surface: 675.59  Positive charged surface: 424.083  Negative charged surface: 251.507  Volume: 384.625
  Hydrophobic surface: 563.06  Hydrophilic surface: 112.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.