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MMsINC code: MMs02302860

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1ccc(cc1CN(CCC#N)CCC#N)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c20-10-4-12-22(13-5-11-21)15-18-14-17(8-9-19(18)23)16-6-2-1-3-7-16/h1-3,6-9,14,23H,4-5,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8842 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.83934	SlogP: 3.95497	Reactive groups: 0

Topological Properties
Globularity: 0.0496363	Sterimol/B1: 2.94004	Sterimol/B2: 3.36802	Sterimol/B3: 4.86407
Sterimol/B4: 6.57555	Sterimol/L: 15.4439

Surface and Volume Properties
Accessible surface: 568.94	Positive charged surface: 319.104	Negative charged surface: 238.608	Volume: 312.375
Hydrophobic surface: 382.354	Hydrophilic surface: 186.586

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

MMs02302861
NCID-ZINC01666712