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IFLAB-ZINC01783071

MMsINC code: MMs01985886

Type: Ionized
Formula: C₂₅H₃₂N₃O₂+

SMILES:

O(CCC)c1cc2c(NC(C)=C(CN3CC[NH+](CC3)Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C25H31N3O2/c1-3-15-30-21-9-10-24-22(16-21)25(29)23(19(2)26-24)18-28-13-11-27(12-14-28)17-20-7-5-4-6-8-20/h4-10,16H,3,11-15,17-18H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2784 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -4.4909	SlogP: 3.0247	Reactive groups: 1

Topological Properties
Globularity: 0.0519984	Sterimol/B1: 3.67093	Sterimol/B2: 4.0219	Sterimol/B3: 4.049
Sterimol/B4: 10.0682	Sterimol/L: 18.8697

Surface and Volume Properties
Accessible surface: 745.406	Positive charged surface: 537.994	Negative charged surface: 207.413	Volume: 425.625
Hydrophobic surface: 655.285	Hydrophilic surface: 90.121

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:

MMs01985885
IFLAB-ZINC01783071