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PUBCHEM-ZINC05764655

MMsINC code: MMs03378185

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

Oc1c(cccc1\C=N/c1nc2c(n1CC[NH+]1CCCCC1)cccc2)CC=C

InChI:

InChI=1/C24H28N4O/c1-2-9-19-10-8-11-20(23(19)29)18-25-24-26-21-12-4-5-13-22(21)28(24)17-16-27-14-6-3-7-15-27/h2,4-5,8,10-13,18,29H,1,3,6-7,9,14-17H2/p+1/b25-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4207 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -5.64893	SlogP: 3.55617	Reactive groups: 0

Topological Properties
Globularity: 0.0686314	Sterimol/B1: 2.48746	Sterimol/B2: 3.90117	Sterimol/B3: 5.57541
Sterimol/B4: 8.75528	Sterimol/L: 18.4281

Surface and Volume Properties
Accessible surface: 703.231	Positive charged surface: 498.192	Negative charged surface: 205.039	Volume: 404
Hydrophobic surface: 579.018	Hydrophilic surface: 124.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03378184
PUBCHEM-ZINC05764655