MMsINC Database Search


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MMsINC code: MMs00308760

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C1Nc2c(C=C1CNCCCN(C)C)cccc2C

InChI:

InChI=1/C16H23N3O/c1-12-6-4-7-13-10-14(16(20)18-15(12)13)11-17-8-5-9-19(2)3/h4,6-7,10,17H,5,8-9,11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.93 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -2.25185	SlogP: 1.87182	Reactive groups: 0

Topological Properties
Globularity: 0.0478198	Sterimol/B1: 2.20675	Sterimol/B2: 3.13263	Sterimol/B3: 4.1064
Sterimol/B4: 6.4783	Sterimol/L: 17.7205

Surface and Volume Properties
Accessible surface: 559.88	Positive charged surface: 427.69	Negative charged surface: 132.19	Volume: 287.5
Hydrophobic surface: 480.131	Hydrophilic surface: 79.749

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00308761
ASINEX-ZINC04132829