MMsINC Database Search


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MMsINC code: MMs02799680

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C17H17N3O3/c1-11-3-4-14-13(7-11)20(17(22)10-23-14)9-16(21)19-15-8-12(2)5-6-18-15/h3-8H,9-10H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.81 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.67759	SlogP: 2.06254	Reactive groups: 0

Topological Properties
Globularity: 0.108383	Sterimol/B1: 1.99117	Sterimol/B2: 3.37055	Sterimol/B3: 4.89801
Sterimol/B4: 8.83713	Sterimol/L: 15.3191

Surface and Volume Properties
Accessible surface: 558.217	Positive charged surface: 369.389	Negative charged surface: 188.829	Volume: 292.375
Hydrophobic surface: 452.754	Hydrophilic surface: 105.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.