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CHEMSTAR-ZINC00754669

MMsINC code: MMs01076478

Type: Ionized
Formula: C₂₃H₂₈N₃O₃+

SMILES:

O(C)c1cc(ccc1OC)CC[NH+](CC(=O)Nc1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C23H27N3O3/c1-16-13-20(18-7-5-6-8-19(18)24-16)25-23(27)15-26(2)12-11-17-9-10-21(28-3)22(14-17)29-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.972 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.29253	SlogP: 2.25629	Reactive groups: 0

Topological Properties
Globularity: 0.0699845	Sterimol/B1: 2.22452	Sterimol/B2: 3.83885	Sterimol/B3: 5.60826
Sterimol/B4: 8.58502	Sterimol/L: 21.0636

Surface and Volume Properties
Accessible surface: 735.895	Positive charged surface: 543.288	Negative charged surface: 187.143	Volume: 402.5
Hydrophobic surface: 642.696	Hydrophilic surface: 93.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01076477
CHEMSTAR-ZINC00754669