MMsINC Database Search


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MMsINC code: MMs03105737

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

o1cccc1C(=O)N1CCC2(CCCN(C2)C(=O)NC(C)C)CC1

InChI:

InChI=1/C18H27N3O3/c1-14(2)19-17(23)21-9-4-6-18(13-21)7-10-20(11-8-18)16(22)15-5-3-12-24-15/h3,5,12,14H,4,6-11,13H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2424 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.79446	SlogP: 2.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0902726	Sterimol/B1: 2.95212	Sterimol/B2: 3.31626	Sterimol/B3: 4.50954
Sterimol/B4: 7.46072	Sterimol/L: 16.2908

Surface and Volume Properties
Accessible surface: 588.527	Positive charged surface: 409.615	Negative charged surface: 178.912	Volume: 329.5
Hydrophobic surface: 481.665	Hydrophilic surface: 106.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.