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IFLAB-ZINC04568624

MMsINC code: MMs02059201

Type: Ionized
Formula: C₁₈H₂₆N₃O₆+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCCO)c1cc2OCOc2cc1

InChI:

InChI=1/C18H25N3O6/c22-7-1-4-19-17(23)18(24)20-11-14(21-5-8-25-9-6-21)13-2-3-15-16(10-13)27-12-26-15/h2-3,10,14,22H,1,4-9,11-12H2,(H,19,23)(H,20,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.421 g/mol	logS: -1.82289	SlogP: -1.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0609208	Sterimol/B1: 2.91476	Sterimol/B2: 4.89003	Sterimol/B3: 6.09875
Sterimol/B4: 6.30646	Sterimol/L: 17.965

Surface and Volume Properties
Accessible surface: 649.452	Positive charged surface: 512.504	Negative charged surface: 136.948	Volume: 356
Hydrophobic surface: 435.588	Hydrophilic surface: 213.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02059200
IFLAB-ZINC04568624