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CHEMDIV-ZINC04766958

MMsINC code: MMs00952172

Type: Ionized
Formula: C₂₃H₂₄N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C

InChI:

InChI=1/C23H25N3O3/c1-15-6-5-7-17(12-15)26-11-10-25(14-16(26)2)21(27)13-19-18-8-3-4-9-20(18)24-22(19)23(28)29/h3-9,12,16,24H,10-11,13-14H2,1-2H3,(H,28,29)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8542 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -4.83088	SlogP: 2.11959	Reactive groups: 0

Topological Properties
Globularity: 0.0805858	Sterimol/B1: 2.13097	Sterimol/B2: 4.46422	Sterimol/B3: 6.43736
Sterimol/B4: 6.60781	Sterimol/L: 18.6072

Surface and Volume Properties
Accessible surface: 668.195	Positive charged surface: 404.026	Negative charged surface: 260.742	Volume: 382.25
Hydrophobic surface: 512.778	Hydrophilic surface: 155.417

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

MMs00952171
CHEMDIV-ZINC04766958