MMsINC Database Search


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MMsINC code: MMs01965887

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O1CC2N(CC1)c1c(CC23C(=O)N(CCOC)C(=O)NC3=O)cccc1

InChI:

InChI=1/C18H21N3O5/c1-25-8-6-21-16(23)18(15(22)19-17(21)24)10-12-4-2-3-5-13(12)20-7-9-26-11-14(18)20/h2-5,14H,6-11H2,1H3,(H,19,22,24)/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.732 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.39258	SlogP: 0.15907	Reactive groups: 0

Topological Properties
Globularity: 0.270314	Sterimol/B1: 3.41761	Sterimol/B2: 4.5816	Sterimol/B3: 5.47146
Sterimol/B4: 5.80273	Sterimol/L: 14.0729

Surface and Volume Properties
Accessible surface: 538.815	Positive charged surface: 395.338	Negative charged surface: 143.477	Volume: 321.625
Hydrophobic surface: 417.367	Hydrophilic surface: 121.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.