MMsINC Database Search


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MMsINC code: MMs00852471

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)Cc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7514 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.04465	SlogP: 3.57499	Reactive groups: 0

Topological Properties
Globularity: 0.0538693	Sterimol/B1: 2.50838	Sterimol/B2: 3.02907	Sterimol/B3: 3.8579
Sterimol/B4: 6.91651	Sterimol/L: 16.8576

Surface and Volume Properties
Accessible surface: 588.656	Positive charged surface: 361.013	Negative charged surface: 221.754	Volume: 305
Hydrophobic surface: 529.999	Hydrophilic surface: 58.657

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.