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CHEMDIV-ZINC04564891

MMsINC code: MMs00937841

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)C(C(=O)Nc1ccc(cc1)C)c1ccccc1)CC

InChI:

InChI=1/C23H28N2O3/c1-3-28-23(27)19-13-15-25(16-14-19)21(18-7-5-4-6-8-18)22(26)24-20-11-9-17(2)10-12-20/h4-12,19,21H,3,13-16H2,1-2H3,(H,24,26)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0022 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.74653	SlogP: 2.62832	Reactive groups: 0

Topological Properties
Globularity: 0.0627754	Sterimol/B1: 2.95415	Sterimol/B2: 3.05125	Sterimol/B3: 4.63249
Sterimol/B4: 10.4387	Sterimol/L: 19.3984

Surface and Volume Properties
Accessible surface: 707.661	Positive charged surface: 474.864	Negative charged surface: 232.797	Volume: 392.375
Hydrophobic surface: 619.489	Hydrophilic surface: 88.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00937840
CHEMDIV-ZINC04564891