MMsINC Database Search


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MMsINC code: MMs01033127

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)NC(CC)C)-c2cc(ccc12)C

InChI:

InChI=1/C17H21N3O2/c1-4-12(3)19-16(21)9-20-17-13(8-18-20)10-22-15-6-5-11(2)7-14(15)17/h5-8,12H,4,9-10H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9343 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.78557	SlogP: 3.19842	Reactive groups: 0

Topological Properties
Globularity: 0.0713302	Sterimol/B1: 3.1946	Sterimol/B2: 3.69539	Sterimol/B3: 4.15411
Sterimol/B4: 7.59825	Sterimol/L: 13.3267

Surface and Volume Properties
Accessible surface: 536.877	Positive charged surface: 377.227	Negative charged surface: 159.65	Volume: 298
Hydrophobic surface: 423.905	Hydrophilic surface: 112.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.