MMsINC Database Search


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MMsINC code: MMs02353281

Type: Tautomer
Formula: C₁₆H₁₉N₃

SMILES:

n1cccc(N)c1N1CCC(CC1)c1ccccc1

InChI:

InChI=1/C16H19N3/c17-15-7-4-10-18-16(15)19-11-8-14(9-12-19)13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.776 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.3426	SlogP: 3.0478	Reactive groups: 0

Topological Properties
Globularity: 0.06254	Sterimol/B1: 3.62068	Sterimol/B2: 3.6277	Sterimol/B3: 3.85361
Sterimol/B4: 4.58676	Sterimol/L: 16.0391

Surface and Volume Properties
Accessible surface: 497.902	Positive charged surface: 354.476	Negative charged surface: 143.426	Volume: 266.125
Hydrophobic surface: 433.053	Hydrophilic surface: 64.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02353280
NCID-ZINC01730336