MMsINC Database Search


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MMsINC code: MMs00842804

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccccc1)CCC(C)C

InChI:

InChI=1/C17H24N2O2/c1-13(2)8-9-19-12-15(10-16(19)20)17(21)18-11-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6546 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.94425	SlogP: 2.4638	Reactive groups: 0

Topological Properties
Globularity: 0.048716	Sterimol/B1: 2.44419	Sterimol/B2: 3.57794	Sterimol/B3: 3.73741
Sterimol/B4: 5.15913	Sterimol/L: 18.8871

Surface and Volume Properties
Accessible surface: 584.127	Positive charged surface: 396.11	Negative charged surface: 188.017	Volume: 302.625
Hydrophobic surface: 458.755	Hydrophilic surface: 125.372

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.