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PUBCHEM-ZINC03024600

MMsINC code: MMs02981759

Type: Ionized
Formula: C₁₉H₂₃N₂O₃-

SMILES:

O=C([O-])C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)CCCCC

InChI:

InChI=1/C19H24N2O3/c1-3-4-5-10-16-18-14(13-8-6-7-9-15(13)20-18)11-17(19(23)24)21(16)12(2)22/h6-9,16-17,20H,3-5,10-11H2,1-2H3,(H,23,24)/p-1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.39	SlogP: 2.40787	Reactive groups: 0

Topological Properties
Globularity: 0.144141	Sterimol/B1: 2.91414	Sterimol/B2: 3.04088	Sterimol/B3: 5.64105
Sterimol/B4: 7.56424	Sterimol/L: 16.6285

Surface and Volume Properties
Accessible surface: 579.286	Positive charged surface: 352.503	Negative charged surface: 221.636	Volume: 325.5
Hydrophobic surface: 437.028	Hydrophilic surface: 142.258

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

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:

MMs02981758
PUBCHEM-ZINC03024600