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PUBCHEM-ZINC02001867

 MMsINC code: MMs02843900
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C(=O)N(CC)CC
InChI:   InChI=1/C17H28N2O3/c1-5-19(6-2)17(21)14-7-9-16(10-8-14)22-12-15(20)11-18-13(3)4/h7-10,13,15,18,20H,5-6,11-12H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -2.34864  SlogP: 1.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282107  Sterimol/B1: 2.6319  Sterimol/B2: 3.82752  Sterimol/B3: 4.44492
  Sterimol/B4: 5.01365  Sterimol/L: 19.9776 
 
 Surface and Volume Properties
  Accessible surface: 623.465  Positive charged surface: 439.447  Negative charged surface: 184.018  Volume: 321.625
  Hydrophobic surface: 451.342  Hydrophilic surface: 172.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02843901
PUBCHEM-ZINC02001867