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IFLAB-ZINC04315321

 MMsINC code: MMs02039425
Type: Neutral
Formula: C21H23N5O2
SMILES:   O=C(N)c1ccc(NC(=O)CN2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H23N5O2/c22-20(28)14-7-9-16(10-8-14)23-19(27)13-26-11-3-4-15(12-26)21-24-17-5-1-2-6-18(17)25-21/h1-2,5-10,15H,3-4,11-13H2,(H2,22,28)(H,23,27)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -4.24481  SlogP: 2.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257365  Sterimol/B1: 2.86654  Sterimol/B2: 4.04597  Sterimol/B3: 4.25791
  Sterimol/B4: 5.46447  Sterimol/L: 21.7686 
 
 Surface and Volume Properties
  Accessible surface: 657.978  Positive charged surface: 427.875  Negative charged surface: 230.103  Volume: 359.875
  Hydrophobic surface: 475.637  Hydrophilic surface: 182.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02039426
IFLAB-ZINC04315321