MMsINC Database Search


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MMsINC code: MMs03071993

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CCCC)C1CC1

InChI:

InChI=1/C17H19NO2/c1-2-3-4-11-5-8-15-13(9-11)14(17(19)20)10-16(18-15)12-6-7-12/h5,8-10,12H,2-4,6-7H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4736 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.83774	SlogP: 2.81827	Reactive groups: 0

Topological Properties
Globularity: 0.0666748	Sterimol/B1: 2.13482	Sterimol/B2: 4.28778	Sterimol/B3: 4.70428
Sterimol/B4: 5.63461	Sterimol/L: 16.6

Surface and Volume Properties
Accessible surface: 532.283	Positive charged surface: 328.833	Negative charged surface: 198.862	Volume: 275.125
Hydrophobic surface: 372.1	Hydrophilic surface: 160.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03071992
PUBCHEM-ZINC03757428