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CHEMDIV-ZINC05142467

MMsINC code: MMs00991603

Type: Ionized
Formula: C₂₂H₃₂N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+](CCCC)CC

InChI:

InChI=1/C22H31N3O2/c1-3-5-15-24(4-2)16-10-14-23-21(26)18-25-17-9-13-20(25)22(27)19-11-7-6-8-12-19/h6-9,11-13,17H,3-5,10,14-16,18H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7568 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -3.56709	SlogP: 2.1967	Reactive groups: 0

Topological Properties
Globularity: 0.106046	Sterimol/B1: 2.35772	Sterimol/B2: 3.66795	Sterimol/B3: 6.68009
Sterimol/B4: 7.61448	Sterimol/L: 18.0917

Surface and Volume Properties
Accessible surface: 730.284	Positive charged surface: 500.71	Negative charged surface: 229.574	Volume: 397.5
Hydrophobic surface: 606.124	Hydrophilic surface: 124.16

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

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:

MMs00991602
CHEMDIV-ZINC05142467