MMsINC Database Search


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MMsINC code: MMs00081471

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O1CCCC1CNC(=O)\C(=C/c1ccc(N(C)C)cc1)\C#N

InChI:

InChI=1/C17H21N3O2/c1-20(2)15-7-5-13(6-8-15)10-14(11-18)17(21)19-12-16-4-3-9-22-16/h5-8,10,16H,3-4,9,12H2,1-2H3,(H,19,21)/b14-10-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2979 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.04622	SlogP: 1.95478	Reactive groups: 0

Topological Properties
Globularity: 0.0523771	Sterimol/B1: 2.24113	Sterimol/B2: 2.41202	Sterimol/B3: 4.18389
Sterimol/B4: 8.90238	Sterimol/L: 16.4418

Surface and Volume Properties
Accessible surface: 578.566	Positive charged surface: 431.599	Negative charged surface: 146.967	Volume: 303.5
Hydrophobic surface: 474.965	Hydrophilic surface: 103.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.