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CHEMDIV-ZINC06751317

MMsINC code: MMs01014263

Type: Ionized
Formula: C₂₄H₃₅N₂O₄+

SMILES:

O1c2c(c3c(oc(C(=O)NCCC[NH+](CC)CC)c3C)cc2)C(O)CC12CCCC2

InChI:

InChI=1/C24H34N2O4/c1-4-26(5-2)14-8-13-25-23(28)22-16(3)20-18(29-22)9-10-19-21(20)17(27)15-24(30-19)11-6-7-12-24/h9-10,17,27H,4-8,11-15H2,1-3H3,(H,25,28)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3852 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.554 g/mol	logS: -5.14735	SlogP: 3.01002	Reactive groups: 0

Topological Properties
Globularity: 0.065097	Sterimol/B1: 2.56561	Sterimol/B2: 2.64399	Sterimol/B3: 6.28051
Sterimol/B4: 6.86567	Sterimol/L: 21.0743

Surface and Volume Properties
Accessible surface: 733.935	Positive charged surface: 560.467	Negative charged surface: 169.676	Volume: 422.25
Hydrophobic surface: 594.4	Hydrophilic surface: 139.535

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:

MMs01014262
CHEMDIV-ZINC06751317