MMsINC Database Search


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

MMsINC code: MMs02047796

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)NC2CC(=O)N(C2)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C18H18ClN3O2/c1-12-5-7-16(8-6-12)22-11-15(10-17(22)23)21-18(24)20-14-4-2-3-13(19)9-14/h2-9,15H,10-11H2,1H3,(H2,20,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5834 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.5576	SlogP: 3.57542	Reactive groups: 0

Topological Properties
Globularity: 0.0372277	Sterimol/B1: 3.11884	Sterimol/B2: 3.76689	Sterimol/B3: 3.93618
Sterimol/B4: 5.34827	Sterimol/L: 20.4621

Surface and Volume Properties
Accessible surface: 604.589	Positive charged surface: 331.293	Negative charged surface: 273.296	Volume: 315.875
Hydrophobic surface: 508.414	Hydrophilic surface: 96.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.