MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01569404

MMsINC code: MMs02230048

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(C)c1ccccc1)C(=O)CC([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-18(19-11-5-2-6-12-19)25-22(24)17-21(20-13-7-3-8-14-20)23-15-9-4-10-16-23/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/p+1/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.37129	SlogP: 3.682	Reactive groups: 1

Topological Properties
Globularity: 0.105425	Sterimol/B1: 2.45073	Sterimol/B2: 3.90142	Sterimol/B3: 5.06598
Sterimol/B4: 7.82571	Sterimol/L: 15.9527

Surface and Volume Properties
Accessible surface: 640.351	Positive charged surface: 430.18	Negative charged surface: 210.171	Volume: 363
Hydrophobic surface: 598.264	Hydrophilic surface: 42.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02230047
NCID-ZINC01569404