MMsINC Database Search


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

MMsINC code: MMs00974071

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2cc(ccc2)CC)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O/c1-2-14-6-5-7-16(12-14)24-20-17-8-3-4-9-18(17)21(26)25(20)19-11-10-15(22)13-23-19/h3-13,20,24H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9347 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.61936	SlogP: 5.16397	Reactive groups: 0

Topological Properties
Globularity: 0.111535	Sterimol/B1: 2.47625	Sterimol/B2: 4.30744	Sterimol/B3: 5.61806
Sterimol/B4: 7.84211	Sterimol/L: 15.3831

Surface and Volume Properties
Accessible surface: 599.695	Positive charged surface: 334.461	Negative charged surface: 265.235	Volume: 342.375
Hydrophobic surface: 510.739	Hydrophilic surface: 88.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.