MMsINC Database Search


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MMsINC code: MMs00172069

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCN(CC2)C(OCC)=O)c1C

InChI:

InChI=1/C18H21N3O4/c1-3-24-18(23)21-11-9-20(10-12-21)17(22)15-13(2)25-19-16(15)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5683 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.39939	SlogP: 2.56432	Reactive groups: 0

Topological Properties
Globularity: 0.192261	Sterimol/B1: 2.39447	Sterimol/B2: 4.1158	Sterimol/B3: 6.14205
Sterimol/B4: 7.67796	Sterimol/L: 14.8089

Surface and Volume Properties
Accessible surface: 598.014	Positive charged surface: 386.333	Negative charged surface: 211.681	Volume: 327.625
Hydrophobic surface: 492.685	Hydrophilic surface: 105.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.