MMsINC Database Search


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MMsINC code: MMs02235067

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c([n+](cc1)C)C)C

InChI:

InChI=1/C19H18N2O/c1-11-14-7-8-21(3)12(2)15(14)10-17-16-9-13(22-4)5-6-18(16)20-19(11)17/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.42 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.53506	SlogP: 4.28344	Reactive groups: 0

Topological Properties
Globularity: 0.0103569	Sterimol/B1: 2.00896	Sterimol/B2: 2.51293	Sterimol/B3: 2.5164
Sterimol/B4: 8.15117	Sterimol/L: 16.1191

Surface and Volume Properties
Accessible surface: 521.54	Positive charged surface: 360.625	Negative charged surface: 140.734	Volume: 294.625
Hydrophobic surface: 452.814	Hydrophilic surface: 68.726

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