MMsINC Database Search


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

MMsINC code: MMs01232112

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)N(C2=NCCC2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H18ClN3O/c1-13-4-10-16(11-5-13)22(17-3-2-12-20-17)18(23)21-15-8-6-14(19)7-9-15/h4-11H,2-3,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.661 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.06888	SlogP: 4.87922	Reactive groups: 0

Topological Properties
Globularity: 0.0727005	Sterimol/B1: 2.70469	Sterimol/B2: 3.43281	Sterimol/B3: 3.4649
Sterimol/B4: 8.44752	Sterimol/L: 16.6705

Surface and Volume Properties
Accessible surface: 573.111	Positive charged surface: 330.625	Negative charged surface: 242.486	Volume: 310
Hydrophobic surface: 541.516	Hydrophilic surface: 31.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.