MMsINC Database Search


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MMsINC code: MMs02673221

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(NCc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C17H19NO2/c1-12(2)14-5-3-13(4-6-14)11-18-16-9-7-15(8-10-16)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.334 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.68345	SlogP: 3.052	Reactive groups: 0

Topological Properties
Globularity: 0.0436638	Sterimol/B1: 2.75436	Sterimol/B2: 3.18646	Sterimol/B3: 4.22097
Sterimol/B4: 4.668	Sterimol/L: 18.0775

Surface and Volume Properties
Accessible surface: 541.525	Positive charged surface: 314.425	Negative charged surface: 227.101	Volume: 279.125
Hydrophobic surface: 397.603	Hydrophilic surface: 143.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02673220
PUBCHEM-ZINC00395752