MMsINC Database Search


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MMsINC code: MMs00062161

Type: Tautomer
Formula: C₁₈H₁₈N₂O

SMILES:

O\N=C(/Cc1ccccc1)\c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H18N2O/c1-13-18(15-10-6-7-11-17(15)20(13)2)16(19-21)12-14-8-4-3-5-9-14/h3-11,21H,12H2,1-2H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9618 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.83168	SlogP: 4.26689	Reactive groups: 0

Topological Properties
Globularity: 0.0700232	Sterimol/B1: 2.1698	Sterimol/B2: 3.15326	Sterimol/B3: 4.64076
Sterimol/B4: 8.38323	Sterimol/L: 14.7799

Surface and Volume Properties
Accessible surface: 527.739	Positive charged surface: 330.464	Negative charged surface: 193.688	Volume: 288.375
Hydrophobic surface: 468.763	Hydrophilic surface: 58.976

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

MMs00062160
ASINEX-ZINC00038447