MMsINC Database Search


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MMsINC code: MMs00896861

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccc(cc1)C)CCCC

InChI:

InChI=1/C17H24N2O2/c1-3-4-9-19-12-15(10-16(19)20)17(21)18-11-14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4627 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.90295	SlogP: 2.52622	Reactive groups: 0

Topological Properties
Globularity: 0.0535904	Sterimol/B1: 2.17609	Sterimol/B2: 3.51323	Sterimol/B3: 4.64328
Sterimol/B4: 5.38976	Sterimol/L: 19.868

Surface and Volume Properties
Accessible surface: 591.94	Positive charged surface: 407.938	Negative charged surface: 184.002	Volume: 301.375
Hydrophobic surface: 483.416	Hydrophilic surface: 108.524

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.