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PUBCHEM-ZINC04102217

MMsINC code: MMs03091711

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

Oc1cc2c(cc1)C(=O)C1[NH+](CCC2(CC)C1C)CC1CC1

InChI:

InChI=1/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12-,17+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.67307	SlogP: 1.9396	Reactive groups: 0

Topological Properties
Globularity: 0.164203	Sterimol/B1: 2.56325	Sterimol/B2: 3.4343	Sterimol/B3: 4.35472
Sterimol/B4: 7.77303	Sterimol/L: 14.1569

Surface and Volume Properties
Accessible surface: 522.133	Positive charged surface: 359.325	Negative charged surface: 162.807	Volume: 314.625
Hydrophobic surface: 370.156	Hydrophilic surface: 151.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs03091710
PUBCHEM-ZINC04102217