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MMsINC code: MMs00308768

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CNCCCN(C)C

InChI:

InChI=1/C16H21N3O3/c1-19(2)5-3-4-17-9-12-6-11-7-14-15(22-10-21-14)8-13(11)18-16(12)20/h6-8,17H,3-5,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.653 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.04648	SlogP: 1.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0386332	Sterimol/B1: 2.84477	Sterimol/B2: 3.79226	Sterimol/B3: 3.94585
Sterimol/B4: 4.83906	Sterimol/L: 19.2045

Surface and Volume Properties
Accessible surface: 569.787	Positive charged surface: 449.812	Negative charged surface: 119.975	Volume: 293.75
Hydrophobic surface: 429.351	Hydrophilic surface: 140.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00308769
ASINEX-ZINC04132835