MMsINC Database Search


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MMsINC code: MMs01116680

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCCC)\C)C1CC1

InChI:

InChI=1/C17H23N3O2/c1-3-4-5-12(2)19-20-17(22)14-8-10-15(11-9-14)18-16(21)13-6-7-13/h8-11,13H,3-7H2,1-2H3,(H,18,21)(H,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9611 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.82693	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.0375069	Sterimol/B1: 2.34753	Sterimol/B2: 3.51951	Sterimol/B3: 4.30001
Sterimol/B4: 4.8987	Sterimol/L: 21.3063

Surface and Volume Properties
Accessible surface: 616.813	Positive charged surface: 396.718	Negative charged surface: 220.094	Volume: 311.875
Hydrophobic surface: 446.732	Hydrophilic surface: 170.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.