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PUBCHEM-ZINC05669641

MMsINC code: MMs03341329

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C24H27N3O2/c1-18-7-2-3-8-19(18)23-17-21(20-9-4-5-10-22(20)26-23)24(28)25-11-6-12-27-13-15-29-16-14-27/h2-5,7-10,17H,6,11-16H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5417 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.3554	SlogP: 2.24522	Reactive groups: 0

Topological Properties
Globularity: 0.0652289	Sterimol/B1: 2.32509	Sterimol/B2: 5.43967	Sterimol/B3: 5.57817
Sterimol/B4: 8.60594	Sterimol/L: 17.2246

Surface and Volume Properties
Accessible surface: 704.819	Positive charged surface: 496.142	Negative charged surface: 201.603	Volume: 400.875
Hydrophobic surface: 617.092	Hydrophilic surface: 87.727

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:

MMs03341328
PUBCHEM-ZINC05669641