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CHEMDIV-ZINC04667956

 MMsINC code: MMs00940526
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(=O)NCCCN(CCC)CCC
InChI:   InChI=1/C20H31N3O2/c1-3-13-22(14-4-2)15-6-12-21-20(25)17-8-10-18(11-9-17)23-16-5-7-19(23)24/h8-11H,3-7,12-16H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -3.01726  SlogP: 3.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294394  Sterimol/B1: 2.25477  Sterimol/B2: 2.39171  Sterimol/B3: 4.57514
  Sterimol/B4: 8.16468  Sterimol/L: 20.7666 
 
 Surface and Volume Properties
  Accessible surface: 689.984  Positive charged surface: 497.794  Negative charged surface: 192.19  Volume: 365.125
  Hydrophobic surface: 561.745  Hydrophilic surface: 128.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00940527
CHEMDIV-ZINC04667956