MMsINC Database Search


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MMsINC code: MMs00852474

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C19H20N2O/c1-15-13-17-9-5-6-10-18(17)21(15)12-11-20-19(22)14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6574 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.88412	SlogP: 3.57499	Reactive groups: 0

Topological Properties
Globularity: 0.0603922	Sterimol/B1: 2.2086	Sterimol/B2: 3.20198	Sterimol/B3: 3.73541
Sterimol/B4: 8.35384	Sterimol/L: 16.9313

Surface and Volume Properties
Accessible surface: 580.865	Positive charged surface: 348.022	Negative charged surface: 227.278	Volume: 305.375
Hydrophobic surface: 532.872	Hydrophilic surface: 47.993

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.