MMsINC Database Search


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MMsINC code: MMs00276805

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CCCn1c2c(nc1CCCO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-16-9-11-17(12-10-16)24-15-5-13-22-19-7-3-2-6-18(19)21-20(22)8-4-14-23/h2-3,6-7,9-12,23H,4-5,8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9158 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.08508	SlogP: 4.00509	Reactive groups: 0

Topological Properties
Globularity: 0.0608569	Sterimol/B1: 3.26755	Sterimol/B2: 4.30331	Sterimol/B3: 5.53819
Sterimol/B4: 7.59099	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 633.987	Positive charged surface: 413.713	Negative charged surface: 220.275	Volume: 332.25
Hydrophobic surface: 551.609	Hydrophilic surface: 82.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.