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PUBCHEM-ZINC05140074

MMsINC code: MMs03211897

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(C(=O)C=1n2c3C4[NH+](CCCC4(C=1)CC)CCc3c1c2cccc1)COC

InChI:

InChI=1/C22H26N2O3/c1-3-22-10-6-11-23-12-9-16-15-7-4-5-8-17(15)24(19(16)20(22)23)18(13-22)21(25)27-14-26-2/h4-5,7-8,13,20H,3,6,9-12,14H2,1-2H3/p+1/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6538 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -3.75501	SlogP: 2.41067	Reactive groups: 0

Topological Properties
Globularity: 0.113937	Sterimol/B1: 2.27858	Sterimol/B2: 2.95747	Sterimol/B3: 4.84174
Sterimol/B4: 11.0576	Sterimol/L: 14.0278

Surface and Volume Properties
Accessible surface: 596.498	Positive charged surface: 431.632	Negative charged surface: 159.659	Volume: 367.25
Hydrophobic surface: 493.684	Hydrophilic surface: 102.814

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

MMs03211896
PUBCHEM-ZINC05140074