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NCID-ZINC04830966

MMsINC code: MMs02410900

Type: Ionized
Formula: C₂₅H₂₇ClN₃O₂+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(cc3)C(O)CC[NH+](C)C)c2cc1

InChI:

InChI=1/C25H26ClN3O2/c1-29(2)13-12-24(30)16-4-7-18(8-5-16)27-25-20-10-6-17(26)14-23(20)28-22-11-9-19(31-3)15-21(22)25/h4-11,14-15,24,30H,12-13H2,1-3H3,(H,27,28)/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 436.963 g/mol	logS: -6.07138	SlogP: 4.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0685345	Sterimol/B1: 3.86663	Sterimol/B2: 4.43058	Sterimol/B3: 6.06564
Sterimol/B4: 7.96992	Sterimol/L: 19.0047

Surface and Volume Properties
Accessible surface: 747.245	Positive charged surface: 509.248	Negative charged surface: 232.784	Volume: 428.375
Hydrophobic surface: 602.683	Hydrophilic surface: 144.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02410899
NCID-ZINC04830966