MMsINC Database Search


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MMsINC code: MMs02010645

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCc1cc2cc(n(c2cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O/c1-13-4-7-16(8-5-13)19(22)20-12-15-6-9-18-17(11-15)10-14(2)21(18)3/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)=53.5237 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.27013	SlogP: 4.35074	Reactive groups: 0

Topological Properties
Globularity: 0.0681509	Sterimol/B1: 2.48785	Sterimol/B2: 3.731	Sterimol/B3: 4.45578
Sterimol/B4: 6.65774	Sterimol/L: 17.6918

Surface and Volume Properties
Accessible surface: 580.355	Positive charged surface: 357.118	Negative charged surface: 218.152	Volume: 306.25
Hydrophobic surface: 528.725	Hydrophilic surface: 51.63

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.