MMsINC Database Search


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MMsINC code: MMs01315027

Type: Ionized
Formula: C₁₉H₂₂NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cccc2)C(CC)(C)C

InChI:

InChI=1/C19H23NO2/c1-4-19(2,3)12-9-10-16-14(11-12)17(18(21)22)13-7-5-6-8-15(13)20-16/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8703 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -5.86818	SlogP: 3.13934	Reactive groups: 0

Topological Properties
Globularity: 0.056268	Sterimol/B1: 2.59274	Sterimol/B2: 4.1159	Sterimol/B3: 4.26331
Sterimol/B4: 5.26377	Sterimol/L: 16.0222

Surface and Volume Properties
Accessible surface: 528.403	Positive charged surface: 311.929	Negative charged surface: 211.067	Volume: 302.5
Hydrophobic surface: 396.262	Hydrophilic surface: 132.141

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

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Parent related molecule:

MMs01315026
ENAMINE-ZINC03223896