MMsINC Database Search


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MMsINC code: MMs02992672

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C(NCc1ccccc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H22N2O2/c20-16(18-12-11-14-7-3-1-4-8-14)17(21)19-13-15-9-5-2-6-10-15/h2,5-7,9-10H,1,3-4,8,11-13H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1599 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.67093	SlogP: 2.5759	Reactive groups: 0

Topological Properties
Globularity: 0.0476168	Sterimol/B1: 2.8191	Sterimol/B2: 3.02602	Sterimol/B3: 4.35305
Sterimol/B4: 4.57011	Sterimol/L: 19.1303

Surface and Volume Properties
Accessible surface: 586.522	Positive charged surface: 393.469	Negative charged surface: 193.053	Volume: 297.5
Hydrophobic surface: 467.745	Hydrophilic surface: 118.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.