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PUBCHEM-ZINC06636683

MMsINC code: MMs03832833

Type: Ionized
Formula: C₂₄H₃₅N₃O₂+2

SMILES:

Oc1ccc(cc1)C[NH+]1Cc2c(CC1C(=O)NCCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C24H33N3O2/c1-3-26(4-2)15-7-14-25-24(29)23-16-20-8-5-6-9-21(20)18-27(23)17-19-10-12-22(28)13-11-19/h5-6,8-13,23,28H,3-4,7,14-18H2,1-2H3,(H,25,29)/p+2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.563 g/mol	logS: -3.72402	SlogP: 0.86577	Reactive groups: 0

Topological Properties
Globularity: 0.0439668	Sterimol/B1: 3.00676	Sterimol/B2: 3.93235	Sterimol/B3: 4.58475
Sterimol/B4: 10.1298	Sterimol/L: 18.4465

Surface and Volume Properties
Accessible surface: 760.562	Positive charged surface: 532.622	Negative charged surface: 227.94	Volume: 425.875
Hydrophobic surface: 611.131	Hydrophilic surface: 149.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs03832832
PUBCHEM-ZINC06636683