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CHEMDIV-ZINC02759533

MMsINC code: MMs00887638

Type: Ionized
Formula: C₂₅H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1cc(OCCC)ccc1

InChI:

InChI=1/C25H29N3O3/c1-2-14-31-20-7-5-6-19(17-20)24-18-22(21-8-3-4-9-23(21)27-24)25(29)26-10-11-28-12-15-30-16-13-28/h3-9,17-18H,2,10-16H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.226 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -5.25907	SlogP: 2.3355	Reactive groups: 0

Topological Properties
Globularity: 0.0348399	Sterimol/B1: 3.14687	Sterimol/B2: 3.402	Sterimol/B3: 4.34986
Sterimol/B4: 9.61889	Sterimol/L: 22.446

Surface and Volume Properties
Accessible surface: 769.632	Positive charged surface: 550.489	Negative charged surface: 208.59	Volume: 427.625
Hydrophobic surface: 649.999	Hydrophilic surface: 119.633

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:

MMs00887637
CHEMDIV-ZINC02759533