MMsINC Database Search


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MMsINC code: MMs01061987

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C(=O)C(NC(=O)NCc1n(ccc1)Cc1ccccc1)C)C

InChI:

InChI=1/C17H21N3O3/c1-13(16(21)23-2)19-17(22)18-11-15-9-6-10-20(15)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9346 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.36566	SlogP: 2.4299	Reactive groups: 1

Topological Properties
Globularity: 0.068896	Sterimol/B1: 2.44059	Sterimol/B2: 3.17675	Sterimol/B3: 3.99297
Sterimol/B4: 8.22601	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 561.491	Positive charged surface: 367.387	Negative charged surface: 194.104	Volume: 310.75
Hydrophobic surface: 436.29	Hydrophilic surface: 125.201

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