MMsINC Database Search


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MMsINC code: MMs00587656

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CNc1ccc(cc1)C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C20H24N2O/c1-14-8-10-17(11-9-14)21-12-18(23)13-22-16(3)15(2)19-6-4-5-7-20(19)22/h4-11,18,21,23H,12-13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6886 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.90483	SlogP: 4.30596	Reactive groups: 0

Topological Properties
Globularity: 0.0511361	Sterimol/B1: 3.32009	Sterimol/B2: 4.24789	Sterimol/B3: 5.02705
Sterimol/B4: 5.5715	Sterimol/L: 17.6927

Surface and Volume Properties
Accessible surface: 596.661	Positive charged surface: 363.566	Negative charged surface: 227.317	Volume: 327.875
Hydrophobic surface: 548.528	Hydrophilic surface: 48.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.