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NCID-ZINC05202466

MMsINC code: MMs02448031

Type: Ionized
Formula: C₂₄H₃₇N₃O₂+2

SMILES:

O1CC[NH+](CC1)CCC(CNC(=O)C[NH+](CC)CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H35N3O2/c1-3-26(4-2)19-24(28)25-18-21(12-13-27-14-16-29-17-15-27)23-11-7-9-20-8-5-6-10-22(20)23/h5-11,21H,3-4,12-19H2,1-2H3,(H,25,28)/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9878 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.579 g/mol	logS: -4.23959	SlogP: 0.2695	Reactive groups: 0

Topological Properties
Globularity: 0.132672	Sterimol/B1: 2.1218	Sterimol/B2: 4.00472	Sterimol/B3: 5.74567
Sterimol/B4: 9.166	Sterimol/L: 17.8251

Surface and Volume Properties
Accessible surface: 687.153	Positive charged surface: 539.776	Negative charged surface: 144.469	Volume: 432.375
Hydrophobic surface: 568.308	Hydrophilic surface: 118.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02448030
NCID-ZINC05202466