MMsINC Database Search


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MMsINC code: MMs02454064

Type: Neutral
Formula: C₂₀H₂₀NO₂+

SMILES:

O(C)c1ccc(OC)cc1\C=C/c1[n+](ccc2c1cccc2)C

InChI:

InChI=1/C20H20NO2/c1-21-13-12-15-6-4-5-7-18(15)19(21)10-8-16-14-17(22-2)9-11-20(16)23-3/h4-14H,1-3H3/q+1/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.582 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.3752	SlogP: 4.2111	Reactive groups: 0

Topological Properties
Globularity: 0.47648	Sterimol/B1: 2.19802	Sterimol/B2: 3.27132	Sterimol/B3: 7.65199
Sterimol/B4: 7.71973	Sterimol/L: 12.3026

Surface and Volume Properties
Accessible surface: 527.138	Positive charged surface: 406.916	Negative charged surface: 115.246	Volume: 311.25
Hydrophobic surface: 484.36	Hydrophilic surface: 42.778

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

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Ions/Tautomers related molecules: no related molecules available.