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PUBCHEM-ZINC04268468

 MMsINC code: MMs03110136
Type: Neutral
Formula: C21H23N5O2
SMILES:   O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2NCCNC(=O)C)cc1
InChI:   InChI=1/C21H23N5O2/c1-14(27)22-10-11-23-20-18-12-17(8-9-19(18)24-13-25-20)15-4-6-16(7-5-15)21(28)26(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -4.88859  SlogP: 2.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124908  Sterimol/B1: 2.45708  Sterimol/B2: 3.06426  Sterimol/B3: 3.1289
  Sterimol/B4: 10.0486  Sterimol/L: 19.7731 
 
 Surface and Volume Properties
  Accessible surface: 674.24  Positive charged surface: 458.735  Negative charged surface: 201.044  Volume: 368.625
  Hydrophobic surface: 500.856  Hydrophilic surface: 173.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.