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VITASM-ZINC04681940

 MMsINC code: MMs03956444
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N1CCN(CC1)c1ncccc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H26N4O2/c1-17(18-7-3-2-4-8-18)23-20(26)10-11-21(27)25-15-13-24(14-16-25)19-9-5-6-12-22-19/h2-9,12,17H,10-11,13-16H2,1H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -2.61235  SlogP: 2.4833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358901  Sterimol/B1: 2.26822  Sterimol/B2: 2.3652  Sterimol/B3: 5.27641
  Sterimol/B4: 6.449  Sterimol/L: 21.9143 
 
 Surface and Volume Properties
  Accessible surface: 682.911  Positive charged surface: 474.452  Negative charged surface: 208.46  Volume: 367.125
  Hydrophobic surface: 575.298  Hydrophilic surface: 107.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.