MMsINC Database Search


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MMsINC code: MMs01675906

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCCC)\C(=C\c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O/c1-2-12-20-19(23)15(13-14-8-4-3-5-9-14)18-21-16-10-6-7-11-17(16)22-18/h3-11,13H,2,12H2,1H3,(H,20,23)(H,21,22)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7202 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.59482	SlogP: 3.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0599006	Sterimol/B1: 2.3021	Sterimol/B2: 2.78148	Sterimol/B3: 4.13227
Sterimol/B4: 8.96112	Sterimol/L: 15.5278

Surface and Volume Properties
Accessible surface: 581.049	Positive charged surface: 354.648	Negative charged surface: 226.401	Volume: 308.875
Hydrophobic surface: 492.353	Hydrophilic surface: 88.696

Pharmacophoric Properties
Hydrogen bond donors: 3	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.