MMsINC Database Search


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MMsINC code: MMs03533325

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1CO)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C20H24N2O2/c1-2-16-9-11-17(12-10-16)24-14-6-5-13-22-19-8-4-3-7-18(19)21-20(22)15-23/h3-4,7-12,23H,2,5-6,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1592 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.51444	SlogP: 3.90207	Reactive groups: 0

Topological Properties
Globularity: 0.0572092	Sterimol/B1: 2.86586	Sterimol/B2: 4.06777	Sterimol/B3: 4.79292
Sterimol/B4: 7.12333	Sterimol/L: 18.888

Surface and Volume Properties
Accessible surface: 636.785	Positive charged surface: 444.869	Negative charged surface: 191.916	Volume: 338.5
Hydrophobic surface: 497.395	Hydrophilic surface: 139.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.