MMsINC Database Search


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MMsINC code: MMs01865720

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1ccccc1C

InChI:

InChI=1/C19H20N2O/c1-13-7-8-18-17(11-13)15(12-21-18)9-10-20-19(22)16-6-4-3-5-14(16)2/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1083 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.59812	SlogP: 3.75721	Reactive groups: 0

Topological Properties
Globularity: 0.0853089	Sterimol/B1: 2.12877	Sterimol/B2: 3.44507	Sterimol/B3: 5.13158
Sterimol/B4: 8.06218	Sterimol/L: 16.7868

Surface and Volume Properties
Accessible surface: 575.188	Positive charged surface: 351.69	Negative charged surface: 218.918	Volume: 302.5
Hydrophobic surface: 495.825	Hydrophilic surface: 79.363

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.