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CHEMDIV-ZINC05143229

 MMsINC code: MMs00991695
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCN1CCCCC1C
InChI:   InChI=1/C22H29N3O2/c1-17-8-3-4-10-19(17)22(27)20-11-7-14-25(20)16-21(26)23-12-15-24-13-6-5-9-18(24)2/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-16H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.57358  SlogP: 3.28452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591809  Sterimol/B1: 2.33873  Sterimol/B2: 3.35235  Sterimol/B3: 5.41047
  Sterimol/B4: 7.27262  Sterimol/L: 18.0273 
 
 Surface and Volume Properties
  Accessible surface: 671.177  Positive charged surface: 461.446  Negative charged surface: 209.731  Volume: 380.125
  Hydrophobic surface: 579.506  Hydrophilic surface: 91.671
 
 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


MMs00991696
CHEMDIV-ZINC05143229