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NANOSIN-ZINC01879098

MMsINC code: MMs02199377

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C24H27N3O2/c1-3-27(4-2)16-15-25-24(29)19-9-12-20(13-10-19)26-17-22-21-8-6-5-7-18(21)11-14-23(22)28/h5-14,17,28H,3-4,15-16H2,1-2H3,(H,25,29)/p+1/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9224 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.4996	SlogP: 2.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0351603	Sterimol/B1: 3.01781	Sterimol/B2: 3.43613	Sterimol/B3: 4.89535
Sterimol/B4: 6.46609	Sterimol/L: 21.8981

Surface and Volume Properties
Accessible surface: 726.401	Positive charged surface: 468.713	Negative charged surface: 247.73	Volume: 406
Hydrophobic surface: 587.641	Hydrophilic surface: 138.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02199376
NANOSIN-ZINC01879098