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MMsINC code: MMs00920149

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C18H23N3O5/c1-23-13-3-4-16(24-2)14(11-13)17-12-15(20-26-17)18(22)19-5-6-21-7-9-25-10-8-21/h3-4,11-12H,5-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.544 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.01559	SlogP: 1.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0140275	Sterimol/B1: 2.51996	Sterimol/B2: 2.75351	Sterimol/B3: 3.28223
Sterimol/B4: 8.5456	Sterimol/L: 20.4076

Surface and Volume Properties
Accessible surface: 656.943	Positive charged surface: 514.113	Negative charged surface: 142.83	Volume: 338.75
Hydrophobic surface: 546.993	Hydrophilic surface: 109.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00920150
CHEMDIV-ZINC03908344