MMsINC Database Search


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MMsINC code: MMs00801727

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O(\N=C(\N)/c1ccc(cc1)C)C(=O)CCC1CCCCC1

InChI:

InChI=1/C17H24N2O2/c1-13-7-10-15(11-8-13)17(18)19-21-16(20)12-9-14-5-3-2-4-6-14/h7-8,10-11,14H,2-6,9,12H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0692 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -5.83266	SlogP: 3.51902	Reactive groups: 0

Topological Properties
Globularity: 0.0194	Sterimol/B1: 2.78902	Sterimol/B2: 2.8826	Sterimol/B3: 3.29001
Sterimol/B4: 5.54542	Sterimol/L: 19.676

Surface and Volume Properties
Accessible surface: 585.232	Positive charged surface: 405.855	Negative charged surface: 179.377	Volume: 297.625
Hydrophobic surface: 479.771	Hydrophilic surface: 105.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.