MMsINC Database Search


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MMsINC code: MMs01646219

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(NC(=O)CC#N)cc1)C

InChI:

InChI=1/C16H19N3O3/c1-11-9-19(10-12(2)22-11)16(21)13-3-5-14(6-4-13)18-15(20)7-8-17/h3-6,11-12H,7,9-10H2,1-2H3,(H,18,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.126 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.8323	SlogP: 1.78818	Reactive groups: 0

Topological Properties
Globularity: 0.0572926	Sterimol/B1: 1.969	Sterimol/B2: 2.92146	Sterimol/B3: 4.18196
Sterimol/B4: 7.14936	Sterimol/L: 17.2126

Surface and Volume Properties
Accessible surface: 548.291	Positive charged surface: 359.13	Negative charged surface: 189.161	Volume: 290
Hydrophobic surface: 340.633	Hydrophilic surface: 207.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.