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MMsINC code: MMs01758005

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(Nc1c2CCN(c2nc2c1cccc2)Cc1ccccc1)C[NH2+]C(C)(C)C

InChI:

InChI=1/C24H28N4O/c1-24(2,3)25-15-21(29)27-22-18-11-7-8-12-20(18)26-23-19(22)13-14-28(23)16-17-9-5-4-6-10-17/h4-12,25H,13-16H2,1-3H3,(H,26,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.299 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -5.09013	SlogP: 3.36427	Reactive groups: 0

Topological Properties
Globularity: 0.0882337	Sterimol/B1: 3.84533	Sterimol/B2: 5.05842	Sterimol/B3: 5.44025
Sterimol/B4: 6.88098	Sterimol/L: 17.8936

Surface and Volume Properties
Accessible surface: 697.653	Positive charged surface: 472.635	Negative charged surface: 220.526	Volume: 405.875
Hydrophobic surface: 573.727	Hydrophilic surface: 123.926

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

search links for this molecule:

Parent related molecule:

MMs01758004
IBS-ZINC00755160