MMsINC Database Search


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MMsINC code: MMs03685132

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)NC(CC)c1ccccc1

InChI:

InChI=1/C19H24N2O/c1-4-18(16-8-6-5-7-9-16)21-19(22)20-17-12-10-15(11-13-17)14(2)3/h5-14,18H,4H2,1-3H3,(H2,20,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8743 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -5.22943	SlogP: 5.1783	Reactive groups: 0

Topological Properties
Globularity: 0.0793996	Sterimol/B1: 2.38326	Sterimol/B2: 3.48541	Sterimol/B3: 4.84487
Sterimol/B4: 6.4286	Sterimol/L: 17.7907

Surface and Volume Properties
Accessible surface: 589.663	Positive charged surface: 380.594	Negative charged surface: 209.069	Volume: 317
Hydrophobic surface: 488.893	Hydrophilic surface: 100.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.