MMsINC Database Search


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MMsINC code: MMs03042816

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

OC(=O)c1c2c([nH]c(-c3ccccc3C)c2CCCCN)c(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-13-7-3-4-8-15(13)20-16(9-5-6-12-22)18-17(21(24)25)11-10-14(2)19(18)23-20/h3-4,7-8,10-11,23H,5-6,9,12,22H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2021 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.80368	SlogP: 4.43131	Reactive groups: 0

Topological Properties
Globularity: 0.196216	Sterimol/B1: 2.29436	Sterimol/B2: 4.30066	Sterimol/B3: 6.11695
Sterimol/B4: 7.79153	Sterimol/L: 14.2922

Surface and Volume Properties
Accessible surface: 599.845	Positive charged surface: 399.243	Negative charged surface: 197.189	Volume: 341.125
Hydrophobic surface: 451.932	Hydrophilic surface: 147.913

Pharmacophoric Properties
Hydrogen bond donors: 4	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.