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MMsINC code: MMs01786575

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O(C)c1cc2c([nH]c(C(OC)=O)c2NC(=O)CN2CCCC2)cc1OC

InChI:

InChI=1/C18H23N3O5/c1-24-13-8-11-12(9-14(13)25-2)19-17(18(23)26-3)16(11)20-15(22)10-21-6-4-5-7-21/h8-9,19H,4-7,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.884 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -2.96255	SlogP: 2.006	Reactive groups: 0

Topological Properties
Globularity: 0.0643417	Sterimol/B1: 2.43194	Sterimol/B2: 2.53859	Sterimol/B3: 4.75106
Sterimol/B4: 11.6091	Sterimol/L: 15.761

Surface and Volume Properties
Accessible surface: 628.23	Positive charged surface: 521.223	Negative charged surface: 102.675	Volume: 338.375
Hydrophobic surface: 526.588	Hydrophilic surface: 101.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01786576
IBS-ZINC02106979