MMsINC Database Search


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MMsINC code: MMs02842230

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C1N(Cc2ccccc2)C(CN1C(C)C)c1ccccc1

InChI:

InChI=1/C19H22N2O/c1-15(2)20-14-18(17-11-7-4-8-12-17)21(19(20)22)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7234 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.73141	SlogP: 4.4358	Reactive groups: 0

Topological Properties
Globularity: 0.197955	Sterimol/B1: 2.60325	Sterimol/B2: 3.07133	Sterimol/B3: 4.55007
Sterimol/B4: 9.18198	Sterimol/L: 13.594

Surface and Volume Properties
Accessible surface: 547.618	Positive charged surface: 349.631	Negative charged surface: 197.988	Volume: 312.375
Hydrophobic surface: 490.933	Hydrophilic surface: 56.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.