MMsINC Database Search


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MMsINC code: MMs03945798

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H18N2O/c1-2-22-19-10-6-5-9-18(19)21-20(22)14-23-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,2,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7436 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -5.52939	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0139315	Sterimol/B1: 2.05614	Sterimol/B2: 2.56631	Sterimol/B3: 3.56997
Sterimol/B4: 7.81315	Sterimol/L: 18.1276

Surface and Volume Properties
Accessible surface: 562.32	Positive charged surface: 343.784	Negative charged surface: 208.742	Volume: 308.25
Hydrophobic surface: 481.368	Hydrophilic surface: 80.952

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.