MMsINC Database Search


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MMsINC code: MMs03819606

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1c(cccc1C)C)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C19H20N2O/c1-13-7-6-8-14(2)19(13)20-18(22)12-21-15(3)11-16-9-4-5-10-17(16)21/h4-11H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9506 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.19955	SlogP: 4.47166	Reactive groups: 0

Topological Properties
Globularity: 0.0982948	Sterimol/B1: 2.5352	Sterimol/B2: 3.17025	Sterimol/B3: 3.76005
Sterimol/B4: 7.83429	Sterimol/L: 14.6914

Surface and Volume Properties
Accessible surface: 537.511	Positive charged surface: 321.985	Negative charged surface: 210.718	Volume: 302.625
Hydrophobic surface: 510.636	Hydrophilic surface: 26.875

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