MMsINC Database Search


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MMsINC code: MMs01801189

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2209 kcal/mol

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

Topological Properties
Globularity: 0.0604124	Sterimol/B1: 2.5024	Sterimol/B2: 4.14109	Sterimol/B3: 5.60186
Sterimol/B4: 6.03194	Sterimol/L: 17.5651

Surface and Volume Properties
Accessible surface: 581.335	Positive charged surface: 351.213	Negative charged surface: 225.882	Volume: 304.25
Hydrophobic surface: 491.086	Hydrophilic surface: 90.249

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.