MMsINC Database Search


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MMsINC code: MMs02186778

Type: Ionized
Formula: C₁₉H₂₀NO₂-

SMILES:

O=C([O-])c1ccc(\N=C\c2ccc(cc2)CCCCC)cc1

InChI:

InChI=1/C19H21NO2/c1-2-3-4-5-15-6-8-16(9-7-15)14-20-18-12-10-17(11-13-18)19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/p-1/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7788 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -6.07427	SlogP: 3.53337	Reactive groups: 0

Topological Properties
Globularity: 0.0302917	Sterimol/B1: 3.11363	Sterimol/B2: 3.57289	Sterimol/B3: 3.81842
Sterimol/B4: 4.43793	Sterimol/L: 21.1178

Surface and Volume Properties
Accessible surface: 603.639	Positive charged surface: 363.679	Negative charged surface: 239.96	Volume: 308.125
Hydrophobic surface: 480.277	Hydrophilic surface: 123.362

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

MMs02186777
MDPI-ZINC04281077