MMsINC Database Search


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MMsINC code: MMs00260208

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(\N=C(/c1ccccc1)\c1ccncc1)CCN(C)C

InChI:

InChI=1/C16H19N3O/c1-19(2)12-13-20-18-16(14-6-4-3-5-7-14)15-8-10-17-11-9-15/h3-11H,12-13H2,1-2H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5245 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.32499	SlogP: 2.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0895133	Sterimol/B1: 3.34394	Sterimol/B2: 3.92734	Sterimol/B3: 5.69081
Sterimol/B4: 6.17706	Sterimol/L: 14.5249

Surface and Volume Properties
Accessible surface: 538.866	Positive charged surface: 420.688	Negative charged surface: 118.177	Volume: 280.25
Hydrophobic surface: 509.29	Hydrophilic surface: 29.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00260209
ASINEX-ZINC01955014