MMsINC Database Search


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MMsINC code: MMs01659386

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC12CCCC2

InChI:

InChI=1/C17H21N3O3/c1-12(13-7-3-2-4-8-13)18-14(21)11-20-15(22)17(19-16(20)23)9-5-6-10-17/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,18,21)(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7276 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.25809	SlogP: 1.8239	Reactive groups: 0

Topological Properties
Globularity: 0.0640676	Sterimol/B1: 2.25352	Sterimol/B2: 2.67205	Sterimol/B3: 4.34341
Sterimol/B4: 6.09679	Sterimol/L: 17.5986

Surface and Volume Properties
Accessible surface: 572.405	Positive charged surface: 360.735	Negative charged surface: 211.669	Volume: 302.625
Hydrophobic surface: 428.438	Hydrophilic surface: 143.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.