MMsINC Database Search


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

MMsINC code: MMs01008603

Type: Ionized
Formula: C₂₁H₂₇ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C21H26ClNO/c1-21(24,18-10-12-19(22)13-11-18)20(17-8-4-2-5-9-17)16-23-14-6-3-7-15-23/h2,4-5,8-13,20,24H,3,6-7,14-16H2,1H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6698 kcal/mol

Physical Properties
Molecular Weight: 344.906 g/mol	logS: -4.54898	SlogP: 3.7116	Reactive groups: 0

Topological Properties
Globularity: 0.18847	Sterimol/B1: 3.41494	Sterimol/B2: 3.97161	Sterimol/B3: 4.41718
Sterimol/B4: 7.58913	Sterimol/L: 14.4861

Surface and Volume Properties
Accessible surface: 597.395	Positive charged surface: 377.419	Negative charged surface: 219.976	Volume: 357.75
Hydrophobic surface: 548.396	Hydrophilic surface: 48.999

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:

MMs01008602
CHEMDIV-ZINC06744154