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IBS-ZINC02132644

MMsINC code: MMs01793272

Type: Ionized
Formula: C₂₃H₃₅N₄O+

SMILES:

O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN1CC[NH+](CC1)C

InChI:

InChI=1/C23H34N4O/c1-4-6-11-20-18(9-5-2)23(19-10-7-8-12-21(19)24-20)25-22(28)17-27-15-13-26(3)14-16-27/h7-8,10,12H,4-6,9,11,13-17H2,1-3H3,(H,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.21 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.56 g/mol	logS: -4.83225	SlogP: 2.29864	Reactive groups: 0

Topological Properties
Globularity: 0.0670757	Sterimol/B1: 2.42096	Sterimol/B2: 2.88965	Sterimol/B3: 5.24705
Sterimol/B4: 10.035	Sterimol/L: 18.8571

Surface and Volume Properties
Accessible surface: 722.019	Positive charged surface: 568.702	Negative charged surface: 147.628	Volume: 413.5
Hydrophobic surface: 600.786	Hydrophilic surface: 121.233

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:

MMs01793271
IBS-ZINC02132644