MMsINC Database Search


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MMsINC code: MMs03486998

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O1CCN(CC1)CCNc1cc(nc2c1cccc2)C

InChI:

InChI=1/C16H21N3O/c1-13-12-16(14-4-2-3-5-15(14)18-13)17-6-7-19-8-10-20-11-9-19/h2-5,12H,6-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1785 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.27264	SlogP: 2.28732	Reactive groups: 0

Topological Properties
Globularity: 0.0339616	Sterimol/B1: 1.969	Sterimol/B2: 2.71409	Sterimol/B3: 3.59321
Sterimol/B4: 8.7785	Sterimol/L: 15.7915

Surface and Volume Properties
Accessible surface: 536.291	Positive charged surface: 396.058	Negative charged surface: 134.641	Volume: 278.875
Hydrophobic surface: 492.923	Hydrophilic surface: 43.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03486999
PUBCHEM-ZINC06008604