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IFLAB-ZINC04583879

MMsINC code: MMs02061723

Type: Ionized
Formula: C₂₄H₃₂N₃O₄+

SMILES:

O1C=C(OCC(=O)NC2CCCC2)C(=O)C=C1CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H31N3O4/c28-22-14-21(30-17-23(22)31-18-24(29)25-20-8-4-5-9-20)16-27-12-10-26(11-13-27)15-19-6-2-1-3-7-19/h1-3,6-7,14,17,20H,4-5,8-13,15-16,18H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.537 g/mol	logS: -4.15877	SlogP: 1.0535	Reactive groups: 1

Topological Properties
Globularity: 0.0479394	Sterimol/B1: 3.24624	Sterimol/B2: 4.09152	Sterimol/B3: 5.37198
Sterimol/B4: 7.30101	Sterimol/L: 22.9443

Surface and Volume Properties
Accessible surface: 777.238	Positive charged surface: 549.534	Negative charged surface: 227.704	Volume: 428
Hydrophobic surface: 652.358	Hydrophilic surface: 124.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02061722
IFLAB-ZINC04583879