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CHEMDIV-ZINC04766955

MMsINC code: MMs00952167

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.08 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: 0.0666676	Sterimol/B1: 2.9158	Sterimol/B2: 3.14271	Sterimol/B3: 4.74732
Sterimol/B4: 6.77715	Sterimol/L: 19.0416

Surface and Volume Properties
Accessible surface: 644.075	Positive charged surface: 396.571	Negative charged surface: 243.501	Volume: 384.375
Hydrophobic surface: 511.095	Hydrophilic surface: 132.98

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:

MMs00952166
CHEMDIV-ZINC04766955