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NCID-ZINC01683455

MMsINC code: MMs02317100

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

O(C(=O)C(C1CCCC=C1)c1ccccc1)CC(C[NH+]1CCCC1)C

InChI:

InChI=1/C22H31NO2/c1-18(16-23-14-8-9-15-23)17-25-22(24)21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2,4-6,10-12,18,20-21H,3,7-9,13-17H2,1H3/p+1/t18-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -4.16901	SlogP: 2.9845	Reactive groups: 0

Topological Properties
Globularity: 0.0897489	Sterimol/B1: 2.31279	Sterimol/B2: 2.45571	Sterimol/B3: 5.38448
Sterimol/B4: 9.55769	Sterimol/L: 17.3134

Surface and Volume Properties
Accessible surface: 671.018	Positive charged surface: 499.369	Negative charged surface: 171.649	Volume: 374
Hydrophobic surface: 587.87	Hydrophilic surface: 83.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02317099
NCID-ZINC01683455