MMsINC Database Search


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MMsINC code: MMs02020777

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9007 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.85004	SlogP: 4.28956	Reactive groups: 0

Topological Properties
Globularity: 0.0589998	Sterimol/B1: 2.13612	Sterimol/B2: 3.75683	Sterimol/B3: 4.46693
Sterimol/B4: 7.58121	Sterimol/L: 18.152

Surface and Volume Properties
Accessible surface: 587.776	Positive charged surface: 353.049	Negative charged surface: 228.685	Volume: 303
Hydrophobic surface: 512.841	Hydrophilic surface: 74.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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.