MMsINC Database Search


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MMsINC code: MMs00096299

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(c1c2c(ccc1)cccc2)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C18H20N2O/c1-12(2)18-19-11-16(20(18)3)17(21)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,17,21H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7164 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.84866	SlogP: 4.2331	Reactive groups: 0

Topological Properties
Globularity: 0.167116	Sterimol/B1: 3.71388	Sterimol/B2: 4.01869	Sterimol/B3: 4.64507
Sterimol/B4: 5.17864	Sterimol/L: 13.4713

Surface and Volume Properties
Accessible surface: 514.83	Positive charged surface: 318.77	Negative charged surface: 185.421	Volume: 286
Hydrophobic surface: 423.782	Hydrophilic surface: 91.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.