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MMsINC code: MMs02281639

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O(C)c1cc2c(c3c4c([nH]c3cc2)c(cnc4NCCC[NH+](C)C)C)cc1

InChI:

InChI=1/C22H26N4O/c1-14-13-24-22(23-10-5-11-26(2)3)20-19-17-8-7-16(27-4)12-15(17)6-9-18(19)25-21(14)20/h6-9,12-13,25H,5,10-11H2,1-4H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8684 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.53504	SlogP: 3.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0406439	Sterimol/B1: 2.22043	Sterimol/B2: 2.82361	Sterimol/B3: 3.45262
Sterimol/B4: 12.6249	Sterimol/L: 16.0058

Surface and Volume Properties
Accessible surface: 658.886	Positive charged surface: 510.177	Negative charged surface: 130.791	Volume: 376.375
Hydrophobic surface: 554.526	Hydrophilic surface: 104.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02281638
NCID-ZINC01639364