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MMsINC code: MMs00892524

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1ccccc1OC)C

InChI:

InChI=1/C22H26N4O3/c1-16-24-18-15-17(22(27)23-9-10-25-11-13-29-14-12-25)7-8-19(18)26(16)20-5-3-4-6-21(20)28-2/h3-8,15H,9-14H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.21 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.87623	SlogP: 0.98742	Reactive groups: 0

Topological Properties
Globularity: 0.0386919	Sterimol/B1: 2.24879	Sterimol/B2: 2.61819	Sterimol/B3: 4.80752
Sterimol/B4: 8.07541	Sterimol/L: 19.8882

Surface and Volume Properties
Accessible surface: 695.4	Positive charged surface: 519.764	Negative charged surface: 175.636	Volume: 393.25
Hydrophobic surface: 585.963	Hydrophilic surface: 109.437

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

search links for this molecule:

Parent related molecule:

MMs00892523
CHEMDIV-ZINC02926351