MMsINC Database Search


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MMsINC code: MMs00139017

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)C1CCCCC1)CC

InChI:

InChI=1/C16H21N3O/c1-2-16(20)18-12-8-9-15-14(10-12)17-11-19(15)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8462 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.58095	SlogP: 3.9855	Reactive groups: 0

Topological Properties
Globularity: 0.047906	Sterimol/B1: 3.26797	Sterimol/B2: 3.33361	Sterimol/B3: 3.99639
Sterimol/B4: 4.95952	Sterimol/L: 17.7224

Surface and Volume Properties
Accessible surface: 529.204	Positive charged surface: 379.559	Negative charged surface: 149.646	Volume: 279.375
Hydrophobic surface: 436.369	Hydrophilic surface: 92.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00139018
ASINEX-ZINC00549514