MMsINC Database Search


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MMsINC code: MMs02674426

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(Nc1c(cccc1CC)CC)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H24N2O/c1-5-15-8-7-9-16(6-2)18(15)21-19(22)20-17-11-10-13(3)12-14(17)4/h7-12H,5-6H2,1-4H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7518 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -5.23782	SlogP: 5.07218	Reactive groups: 0

Topological Properties
Globularity: 0.0908483	Sterimol/B1: 2.50008	Sterimol/B2: 3.49142	Sterimol/B3: 3.6791
Sterimol/B4: 8.98612	Sterimol/L: 15.3222

Surface and Volume Properties
Accessible surface: 578.972	Positive charged surface: 366.47	Negative charged surface: 212.502	Volume: 315.5
Hydrophobic surface: 502.826	Hydrophilic surface: 76.146

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.