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NCID-ZINC01625717

 MMsINC code: MMs02272352
Type: Neutral
Formula: C19H21N5O3
SMILES:   O=C1N(Cc2ccccc2)C(C(=O)N)C(NC(=O)N)N1Cc1ccccc1
InChI:   InChI=1/C19H21N5O3/c20-16(25)15-17(22-18(21)26)24(12-14-9-5-2-6-10-14)19(27)23(15)11-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H2,20,25)(H3,21,22,26)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -3.35606  SlogP: 1.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112608  Sterimol/B1: 3.17149  Sterimol/B2: 4.47938  Sterimol/B3: 4.94386
  Sterimol/B4: 6.07906  Sterimol/L: 15.6111 
 
 Surface and Volume Properties
  Accessible surface: 589.165  Positive charged surface: 359.165  Negative charged surface: 230  Volume: 343.75
  Hydrophobic surface: 387.151  Hydrophilic surface: 202.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.