MMsINC Database Search


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MMsINC code: MMs01562868

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(Nc1ccc(N(C(C)C)CC)cc1)Cc1ccccc1

InChI:

InChI=1/C19H24N2O/c1-4-21(15(2)3)18-12-10-17(11-13-18)20-19(22)14-16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.467 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.32538	SlogP: 4.10247	Reactive groups: 0

Topological Properties
Globularity: 0.0645812	Sterimol/B1: 2.54494	Sterimol/B2: 2.59797	Sterimol/B3: 5.02137
Sterimol/B4: 6.84795	Sterimol/L: 17.0944

Surface and Volume Properties
Accessible surface: 590.95	Positive charged surface: 379.187	Negative charged surface: 211.763	Volume: 317
Hydrophobic surface: 486.783	Hydrophilic surface: 104.167

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.