MMsINC Database Search


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MMsINC code: MMs02146400

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C19H20N2O/c1-13-10-14(2)16-12-18(21-17(16)11-13)19(22)20-9-8-15-6-4-3-5-7-15/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)=45.0855 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.75104	SlogP: 3.75721	Reactive groups: 0

Topological Properties
Globularity: 0.0296328	Sterimol/B1: 2.3747	Sterimol/B2: 3.61636	Sterimol/B3: 3.6188
Sterimol/B4: 6.89449	Sterimol/L: 18.9456

Surface and Volume Properties
Accessible surface: 584.227	Positive charged surface: 344.19	Negative charged surface: 235.275	Volume: 305.75
Hydrophobic surface: 512.98	Hydrophilic surface: 71.247

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.