MMsINC Database Search


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

MMsINC code: MMs00665877

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2noc(c2)-c2ccccc2)c(cc1)C

InChI:

InChI=1/C21H20ClN3O2/c1-15-7-8-17(22)13-19(15)24-9-11-25(12-10-24)21(26)18-14-20(27-23-18)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.534 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -5.38482	SlogP: 4.26582	Reactive groups: 0

Topological Properties
Globularity: 0.0667691	Sterimol/B1: 2.24016	Sterimol/B2: 4.31155	Sterimol/B3: 4.73737
Sterimol/B4: 7.42001	Sterimol/L: 19.3903

Surface and Volume Properties
Accessible surface: 636.479	Positive charged surface: 351.689	Negative charged surface: 284.79	Volume: 355.375
Hydrophobic surface: 571.289	Hydrophilic surface: 65.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.