MMsINC Database Search


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MMsINC code: MMs03693538

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1NC(=O)N(CCCC)C(Cc2ccccc2)=C1CC

InChI:

InChI=1/C17H22N2O2/c1-3-5-11-19-15(12-13-9-7-6-8-10-13)14(4-2)16(20)18-17(19)21/h6-10H,3-5,11-12H2,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4871 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.0116	SlogP: 3.24507	Reactive groups: 0

Topological Properties
Globularity: 0.148441	Sterimol/B1: 2.52515	Sterimol/B2: 4.77419	Sterimol/B3: 4.96723
Sterimol/B4: 6.25238	Sterimol/L: 13.5092

Surface and Volume Properties
Accessible surface: 515.136	Positive charged surface: 324.161	Negative charged surface: 190.975	Volume: 288.75
Hydrophobic surface: 368.835	Hydrophilic surface: 146.301

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.