MMsINC Database Search


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

MMsINC code: MMs00773607

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)CNCc1ccncc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-20-12-18(14-24-13-16-7-9-23-10-8-16)11-19(22)21(20)26-15-17-5-3-2-4-6-17/h2-12,24H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9257 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.23809	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0584987	Sterimol/B1: 2.31571	Sterimol/B2: 3.76113	Sterimol/B3: 4.27546
Sterimol/B4: 8.33502	Sterimol/L: 19.367

Surface and Volume Properties
Accessible surface: 669.822	Positive charged surface: 444.818	Negative charged surface: 225.005	Volume: 358.375
Hydrophobic surface: 613.556	Hydrophilic surface: 56.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00773608
CHEMBRIDGE-ZINC04622013