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MMsINC code: MMs01710105

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cn(nc1-c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-3-25-13-15-26(16-14-25)23(28)21-17-27(19-10-5-4-6-11-19)24-22(21)20-12-8-7-9-18(20)2/h4-12,17H,3,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.683 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.79758	SlogP: 2.20832	Reactive groups: 0

Topological Properties
Globularity: 0.0881016	Sterimol/B1: 2.77027	Sterimol/B2: 4.65256	Sterimol/B3: 6.9472
Sterimol/B4: 7.98511	Sterimol/L: 15.2992

Surface and Volume Properties
Accessible surface: 671.048	Positive charged surface: 432.1	Negative charged surface: 238.948	Volume: 390
Hydrophobic surface: 582.887	Hydrophilic surface: 88.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01710104
ENAMINE-ZINC06881701