MMsINC Database Search


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MMsINC code: MMs03042679

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

OC(=O)c1cc2c([nH]c(-c3cc(cc(c3)C)C)c2CCCCN)cc1

InChI:

InChI=1/C21H24N2O2/c1-13-9-14(2)11-16(10-13)20-17(5-3-4-8-22)18-12-15(21(24)25)6-7-19(18)23-20/h6-7,9-12,23H,3-5,8,22H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0792 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.11713	SlogP: 4.43131	Reactive groups: 0

Topological Properties
Globularity: 0.149507	Sterimol/B1: 2.37862	Sterimol/B2: 4.82144	Sterimol/B3: 6.92806
Sterimol/B4: 7.90353	Sterimol/L: 15.946

Surface and Volume Properties
Accessible surface: 634.066	Positive charged surface: 418.153	Negative charged surface: 211.562	Volume: 342.875
Hydrophobic surface: 449.392	Hydrophilic surface: 184.674

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.