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NCID-ZINC01666327

MMsINC code: MMs02302529

Type: Ionized
Formula: C19H27N2O2+
SMILES:   O(C)c1ccc(cc1)C([NH2+]CCNCCO)Cc1ccccc1
InChI:   InChI=1/C19H26N2O2/c1-23-18-9-7-17(8-10-18)19(21-12-11-20-13-14-22)15-16-5-3-2-4-6-16/h2-10,19-22H,11-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -2.54514  SlogP: 1.21977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709374  Sterimol/B1: 2.22576  Sterimol/B2: 3.48948  Sterimol/B3: 4.19135
  Sterimol/B4: 10.5912  Sterimol/L: 17.0902 
 
 Surface and Volume Properties
  Accessible surface: 634.047  Positive charged surface: 471.869  Negative charged surface: 162.178  Volume: 342.125
  Hydrophobic surface: 545.255  Hydrophilic surface: 88.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02302528
NCID-ZINC01666327