MMsINC Database Search


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MMsINC code: MMs03160591

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(c1cc(ccc1)C)c1cc2cc([nH]c2cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C21H24N2O2/c1-14(2)9-10-22-21(24)20-13-16-12-18(7-8-19(16)23-20)25-17-6-4-5-15(3)11-17/h4-8,11-14,23H,9-10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7771 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.78988	SlogP: 5.04452	Reactive groups: 0

Topological Properties
Globularity: 0.0348687	Sterimol/B1: 3.11417	Sterimol/B2: 3.75777	Sterimol/B3: 3.80685
Sterimol/B4: 4.87994	Sterimol/L: 21.835

Surface and Volume Properties
Accessible surface: 662.032	Positive charged surface: 407.856	Negative charged surface: 248.568	Volume: 343.625
Hydrophobic surface: 544.798	Hydrophilic surface: 117.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.