MMsINC Database Search


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MMsINC code: MMs01047225

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O=C1N(CC(=O)N2C1CCC2)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H21N3O5/c1-2-26-18(25)12-5-7-13(8-6-12)19-15(22)10-20-11-16(23)21-9-3-4-14(21)17(20)24/h5-8,14H,2-4,9-11H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.539 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.13029	SlogP: 0.635	Reactive groups: 0

Topological Properties
Globularity: 0.0481362	Sterimol/B1: 4.16069	Sterimol/B2: 4.40052	Sterimol/B3: 4.40674
Sterimol/B4: 5.24705	Sterimol/L: 19.2787

Surface and Volume Properties
Accessible surface: 636.721	Positive charged surface: 439.164	Negative charged surface: 197.557	Volume: 331.125
Hydrophobic surface: 460.102	Hydrophilic surface: 176.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.