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CHEMDIV-ZINC01829779

MMsINC code: MMs00868877

Type: Ionized
Formula: C₂₄H₂₈N₅O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)Nc1cc(nc2c1cccc2)N(C)C)c1ccccc1

InChI:

InChI=1/C24H27N5O2/c1-27(2)22-16-21(19-10-6-7-11-20(19)25-22)26-23(30)17-28-12-14-29(15-13-28)24(31)18-8-4-3-5-9-18/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.101 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -4.271	SlogP: 1.2802	Reactive groups: 0

Topological Properties
Globularity: 0.0333752	Sterimol/B1: 2.49664	Sterimol/B2: 3.49309	Sterimol/B3: 4.5161
Sterimol/B4: 9.93509	Sterimol/L: 20.7235

Surface and Volume Properties
Accessible surface: 739.081	Positive charged surface: 531.839	Negative charged surface: 201.811	Volume: 419
Hydrophobic surface: 639.116	Hydrophilic surface: 99.965

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:

MMs00868876
CHEMDIV-ZINC01829779