MMsINC Database Search


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MMsINC code: MMs03068920

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])c1c2n(cc1-c1cc(C)c(cc1C)C)C=CC=C2

InChI:

InChI=1/C18H17NO2/c1-11-8-13(3)14(9-12(11)2)15-10-19-7-5-4-6-16(19)17(15)18(20)21/h4-10H,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1914 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.85381	SlogP: 2.94136	Reactive groups: 0

Topological Properties
Globularity: 0.112801	Sterimol/B1: 3.24917	Sterimol/B2: 4.32403	Sterimol/B3: 4.64874
Sterimol/B4: 4.69352	Sterimol/L: 14.8089

Surface and Volume Properties
Accessible surface: 510.723	Positive charged surface: 269.218	Negative charged surface: 241.505	Volume: 281.125
Hydrophobic surface: 430.813	Hydrophilic surface: 79.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03068919
PUBCHEM-ZINC03748450