MMsINC Database Search


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MMsINC code: MMs02663486

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(NCc1ncccc1)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C19H24N2O/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(22)21-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9698 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.47651	SlogP: 3.96637	Reactive groups: 0

Topological Properties
Globularity: 0.0566131	Sterimol/B1: 2.44644	Sterimol/B2: 3.09737	Sterimol/B3: 4.38238
Sterimol/B4: 6.6746	Sterimol/L: 19.0053

Surface and Volume Properties
Accessible surface: 595.693	Positive charged surface: 403.493	Negative charged surface: 192.199	Volume: 317.75
Hydrophobic surface: 486.521	Hydrophilic surface: 109.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.