MMsINC Database Search


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

MMsINC code: MMs01135234

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCN(C)C)-c1ccccc1

InChI:

InChI=1/C20H21ClN4O/c1-24(2)13-12-22-20(26)19-14-17(15-8-4-3-5-9-15)23-25(19)18-11-7-6-10-16(18)21/h3-11,14H,12-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3637 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -4.8652	SlogP: 3.4841	Reactive groups: 0

Topological Properties
Globularity: 0.0417261	Sterimol/B1: 3.36815	Sterimol/B2: 4.18863	Sterimol/B3: 4.74595
Sterimol/B4: 5.87798	Sterimol/L: 18.5814

Surface and Volume Properties
Accessible surface: 636.03	Positive charged surface: 391.417	Negative charged surface: 244.613	Volume: 354.125
Hydrophobic surface: 581.905	Hydrophilic surface: 54.125

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

Ions/Tautomers related molecules

MMs01135235
COMGENEX-ZINC04379688