MMsINC Database Search


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MMsINC code: MMs03039200

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])C(N)(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-15(16,14(17)18)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,16H2,1H3,(H,17,18)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4695 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -4.05968	SlogP: 1.5889	Reactive groups: 0

Topological Properties
Globularity: 0.0592735	Sterimol/B1: 2.32209	Sterimol/B2: 2.58153	Sterimol/B3: 4.4924
Sterimol/B4: 4.77066	Sterimol/L: 14.5349

Surface and Volume Properties
Accessible surface: 463.593	Positive charged surface: 238.787	Negative charged surface: 219.935	Volume: 241.5
Hydrophobic surface: 333.052	Hydrophilic surface: 130.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03039199
PUBCHEM-ZINC03677087