MMsINC Database Search


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MMsINC code: MMs03284440

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1CCCC3C)c(ccc2C)C

InChI:

InChI=1/C17H19NO2/c1-9-7-8-11(3)16-13(9)14(17(19)20)12-6-4-5-10(2)15(12)18-16/h7-8,10H,4-6H2,1-3H3,(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6343 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.12824	SlogP: 2.65491	Reactive groups: 0

Topological Properties
Globularity: 0.0575697	Sterimol/B1: 2.93169	Sterimol/B2: 3.18243	Sterimol/B3: 3.26206
Sterimol/B4: 7.64948	Sterimol/L: 12.5347

Surface and Volume Properties
Accessible surface: 482.85	Positive charged surface: 293.293	Negative charged surface: 183.946	Volume: 267.25
Hydrophobic surface: 395.637	Hydrophilic surface: 87.213

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

search links for this molecule:

Parent related molecule:

MMs03284439
PUBCHEM-ZINC05489294