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CHEMDIV-ZINC06738266

MMsINC code: MMs01006554

Type: Ionized
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O1N=C(CC1C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1cc(OC)ccc1

InChI:

InChI=1/C22H25N3O3/c1-27-19-9-5-8-18(14-19)20-15-21(28-23-20)22(26)25-12-10-24(11-13-25)16-17-6-3-2-4-7-17/h2-9,14,21H,10-13,15-16H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.61 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -3.8553	SlogP: 1.3819	Reactive groups: 0

Topological Properties
Globularity: 0.0481575	Sterimol/B1: 3.36014	Sterimol/B2: 4.19099	Sterimol/B3: 4.68663
Sterimol/B4: 4.80679	Sterimol/L: 20.9821

Surface and Volume Properties
Accessible surface: 680.465	Positive charged surface: 467.343	Negative charged surface: 213.122	Volume: 381.25
Hydrophobic surface: 571.281	Hydrophilic surface: 109.184

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

MMs01006553
CHEMDIV-ZINC06738266