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ANALYTICONDISCOVERY-ZINC05434169

 MMsINC code: MMs00038063
Type: Neutral
Formula: C21H35N3O3
SMILES:   O(C)c1cc(O)c(cc1)CN1CC(CC)C(CC1)CC(=O)NCCN(C)C
InChI:   InChI=1/C21H35N3O3/c1-5-16-14-24(15-18-6-7-19(27-4)13-20(18)25)10-8-17(16)12-21(26)22-9-11-23(2)3/h6-7,13,16-17,25H,5,8-12,14-15H2,1-4H3,(H,22,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.529 g/mol  logS: -2.24284  SlogP: 2.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763121  Sterimol/B1: 2.38386  Sterimol/B2: 2.55382  Sterimol/B3: 6.012
  Sterimol/B4: 9.37139  Sterimol/L: 20.0624 
 
 Surface and Volume Properties
  Accessible surface: 697.572  Positive charged surface: 580.603  Negative charged surface: 116.969  Volume: 392.5
  Hydrophobic surface: 585.88  Hydrophilic surface: 111.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00038064
ANALYTICONDISCOVERY-ZINC05434169