MMsINC Database Search


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MMsINC code: MMs02347782

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O1CCN(CC1)CC(=O)N1CC(=O)Nc2cc(C)c(cc12)C

InChI:

InChI=1/C16H21N3O3/c1-11-7-13-14(8-12(11)2)19(9-15(20)17-13)16(21)10-18-3-5-22-6-4-18/h7-8H,3-6,9-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.566 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.96912	SlogP: 0.92074	Reactive groups: 0

Topological Properties
Globularity: 0.0393057	Sterimol/B1: 2.97127	Sterimol/B2: 3.68725	Sterimol/B3: 3.81837
Sterimol/B4: 7.25137	Sterimol/L: 15.6073

Surface and Volume Properties
Accessible surface: 537.803	Positive charged surface: 393.727	Negative charged surface: 144.075	Volume: 290.25
Hydrophobic surface: 424.837	Hydrophilic surface: 112.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02347783
NCID-ZINC01723518