MMsINC Database Search


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MMsINC code: MMs00876131

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCN(CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9144 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -1.83945	SlogP: 1.55217	Reactive groups: 0

Topological Properties
Globularity: 0.0716513	Sterimol/B1: 3.46627	Sterimol/B2: 3.55697	Sterimol/B3: 3.84283
Sterimol/B4: 7.7751	Sterimol/L: 15.5433

Surface and Volume Properties
Accessible surface: 553.152	Positive charged surface: 423.304	Negative charged surface: 126.223	Volume: 307
Hydrophobic surface: 450.449	Hydrophilic surface: 102.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.