MMsINC Database Search


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

NCID-ZINC01698623

MMsINC code: MMs02328895

Type: Ionized
Formula: C₂₂H₂₉ClNO+

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(C[NH+]1CCCCC1)C

InChI:

InChI=1/C22H28ClNO/c1-18(17-24-14-6-3-7-15-24)22(25,16-19-8-4-2-5-9-19)20-10-12-21(23)13-11-20/h2,4-5,8-13,18,25H,3,6-7,14-17H2,1H3/p+1/t18-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4598 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.933 g/mol	logS: -4.75075	SlogP: 3.78667	Reactive groups: 0

Topological Properties
Globularity: 0.113723	Sterimol/B1: 2.60173	Sterimol/B2: 4.83275	Sterimol/B3: 5.08339
Sterimol/B4: 7.16911	Sterimol/L: 16.0729

Surface and Volume Properties
Accessible surface: 631.487	Positive charged surface: 404.11	Negative charged surface: 227.377	Volume: 374.875
Hydrophobic surface: 586.972	Hydrophilic surface: 44.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02328894
NCID-ZINC01698623