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MMsINC code: MMs00424523

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C1CC(Cc2nc(ncc12)N1CC[NH+](CC1)CC)\C=C\c1ccccc1

InChI:

InChI=1/C22H26N4O/c1-2-25-10-12-26(13-11-25)22-23-16-19-20(24-22)14-18(15-21(19)27)9-8-17-6-4-3-5-7-17/h3-9,16,18H,2,10-15H2,1H3/p+1/b9-8+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0882 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.34716	SlogP: 1.65987	Reactive groups: 0

Topological Properties
Globularity: 0.0319341	Sterimol/B1: 2.26653	Sterimol/B2: 3.03909	Sterimol/B3: 3.82554
Sterimol/B4: 9.05466	Sterimol/L: 20.4253

Surface and Volume Properties
Accessible surface: 673.678	Positive charged surface: 505.846	Negative charged surface: 167.832	Volume: 376.25
Hydrophobic surface: 552.998	Hydrophilic surface: 120.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00424522
ASINEX-ZINC04988708