MMsINC Database Search


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MMsINC code: MMs02677855

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

OCC(NC(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C15H22N2O2/c18-11-14(12-7-3-1-4-8-12)17-15(19)16-13-9-5-2-6-10-13/h1,3-4,7-8,13-14,18H,2,5-6,9-11H2,(H2,16,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9712 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.64083	SlogP: 2.4474	Reactive groups: 1

Topological Properties
Globularity: 0.0947434	Sterimol/B1: 2.44149	Sterimol/B2: 3.28017	Sterimol/B3: 4.44391
Sterimol/B4: 6.10171	Sterimol/L: 15.9331

Surface and Volume Properties
Accessible surface: 530.994	Positive charged surface: 380.893	Negative charged surface: 150.1	Volume: 271.125
Hydrophobic surface: 440.899	Hydrophilic surface: 90.095

Pharmacophoric Properties
Hydrogen bond donors: 3	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.