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PUBCHEM-ZINC05625674

MMsINC code: MMs03328234

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O(C)c1ccccc1CNC(=O)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O2/c1-28-20-9-5-2-6-17(20)14-23-21(27)15-26-12-10-16(11-13-26)22-24-18-7-3-4-8-19(18)25-22/h2-9,16H,10-15H2,1H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5795 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -3.96272	SlogP: 1.9166	Reactive groups: 0

Topological Properties
Globularity: 0.0644905	Sterimol/B1: 2.46752	Sterimol/B2: 4.78877	Sterimol/B3: 5.68427
Sterimol/B4: 5.8431	Sterimol/L: 20.3405

Surface and Volume Properties
Accessible surface: 685.742	Positive charged surface: 496.589	Negative charged surface: 189.153	Volume: 383.125
Hydrophobic surface: 576.275	Hydrophilic surface: 109.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03328233
PUBCHEM-ZINC05625674