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CHEMBRIDGE-ZINC01088307

MMsINC code: MMs00659915

Type: Ionized
Formula: C₂₅H₂₃N₄O+

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/N1CC[NH+](CC1)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C25H22N4O/c30-25-23(21-11-5-6-12-22(21)26-25)27-29-15-13-28(14-16-29)24-19-9-3-1-7-17(19)18-8-2-4-10-20(18)24/h1-12,24H,13-16H2,(H,26,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.129 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.486 g/mol	logS: -6.24738	SlogP: 2.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0765583	Sterimol/B1: 2.20761	Sterimol/B2: 3.35495	Sterimol/B3: 5.61283
Sterimol/B4: 8.24598	Sterimol/L: 17.3002

Surface and Volume Properties
Accessible surface: 664.569	Positive charged surface: 413.106	Negative charged surface: 245.67	Volume: 390.625
Hydrophobic surface: 564.139	Hydrophilic surface: 100.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00659914
CHEMBRIDGE-ZINC01088307