MMsINC Database Search


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MMsINC code: MMs00588463

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CNc1ccccc1C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C20H24N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h4-11,17,21,23H,12-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9122 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.59138	SlogP: 4.30596	Reactive groups: 0

Topological Properties
Globularity: 0.0977149	Sterimol/B1: 2.021	Sterimol/B2: 5.14684	Sterimol/B3: 5.40451
Sterimol/B4: 6.58621	Sterimol/L: 16.6529

Surface and Volume Properties
Accessible surface: 592.691	Positive charged surface: 357.681	Negative charged surface: 229.294	Volume: 326.625
Hydrophobic surface: 554.407	Hydrophilic surface: 38.284

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.