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PUBCHEM-ZINC05501881

MMsINC code: MMs03289167

Type: Ionized
Formula: C₂₃H₂₈N₅O+

SMILES:

O=C1c2c(Nc3c1cncc3)c(c1c(c2)c(ncc1)NCCC[NH+](CC)CC)C

InChI:

InChI=1/C23H27N5O/c1-4-28(5-2)12-6-9-25-23-17-13-18-21(15(3)16(17)7-11-26-23)27-20-8-10-24-14-19(20)22(18)29/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,26)(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2186 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -3.79199	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.02538	Sterimol/B1: 2.11721	Sterimol/B2: 5.22476	Sterimol/B3: 6.03191
Sterimol/B4: 6.34718	Sterimol/L: 19.7265

Surface and Volume Properties
Accessible surface: 704.26	Positive charged surface: 528.87	Negative charged surface: 164.094	Volume: 396.25
Hydrophobic surface: 553.591	Hydrophilic surface: 150.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03289166
PUBCHEM-ZINC05501881