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IFLAB-ZINC04315302

 MMsINC code: MMs02039401
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(C)c1ccc(NC(=O)CN2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H24N4O2/c1-27-17-10-8-16(9-11-17)22-20(26)14-25-12-4-5-15(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,22,26)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.04307  SlogP: 3.3896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373501  Sterimol/B1: 3.4733  Sterimol/B2: 3.50605  Sterimol/B3: 3.97468
  Sterimol/B4: 4.96264  Sterimol/L: 22.4332 
 
 Surface and Volume Properties
  Accessible surface: 661.471  Positive charged surface: 465.297  Negative charged surface: 196.174  Volume: 357.125
  Hydrophobic surface: 577.025  Hydrophilic surface: 84.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02039402
IFLAB-ZINC04315302