MMsINC Database Search


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

MMsINC code: MMs01138244

Type: Ionized
Formula: C₂₅H₂₉ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccccc1C

InChI:

InChI=1/C25H28ClN3O/c1-4-27-13-15-28(16-14-27)25(30)22-17-24(20-9-11-21(26)12-10-20)29(19(22)3)23-8-6-5-7-18(23)2/h5-12,17H,4,13-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.528 kcal/mol

Physical Properties
Molecular Weight: 422.98 g/mol	logS: -5.53899	SlogP: 3.77514	Reactive groups: 0

Topological Properties
Globularity: 0.0909476	Sterimol/B1: 4.20528	Sterimol/B2: 4.2789	Sterimol/B3: 5.58001
Sterimol/B4: 6.97638	Sterimol/L: 17.9067

Surface and Volume Properties
Accessible surface: 713.294	Positive charged surface: 454.59	Negative charged surface: 258.705	Volume: 427.375
Hydrophobic surface: 636.103	Hydrophilic surface: 77.191

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

search links for this molecule:

Parent related molecule:

MMs01138243
COMGENEX-ZINC04421204