MMsINC Database Search


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MMsINC code: MMs00588468

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CNc1cc(ccc1)C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C20H24N2O/c1-14-7-6-8-17(11-14)21-12-18(23)13-22-16(3)15(2)19-9-4-5-10-20(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)=78.7212 kcal/mol

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

Topological Properties
Globularity: 0.0724337	Sterimol/B1: 2.3032	Sterimol/B2: 5.17203	Sterimol/B3: 5.38483
Sterimol/B4: 5.90116	Sterimol/L: 17.0867

Surface and Volume Properties
Accessible surface: 597.186	Positive charged surface: 363.952	Negative charged surface: 227.554	Volume: 328.875
Hydrophobic surface: 549.222	Hydrophilic surface: 47.964

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.