MMsINC Database Search


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MMsINC code: MMs00081468

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)=90.8439 kcal/mol

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

Topological Properties
Globularity: 0.0166597	Sterimol/B1: 2.04828	Sterimol/B2: 2.9457	Sterimol/B3: 3.29563
Sterimol/B4: 6.40066	Sterimol/L: 19.0643

Surface and Volume Properties
Accessible surface: 582.687	Positive charged surface: 426.453	Negative charged surface: 156.234	Volume: 303
Hydrophobic surface: 476.926	Hydrophilic surface: 105.761

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.