MMsINC Database Search


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

MMsINC code: MMs01286159

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(NC(c2ccc3c(nccc3)c2O)c2ncccc2)cc1

InChI:

InChI=1/C21H16ClN3O/c22-15-7-9-16(10-8-15)25-20(18-5-1-2-12-23-18)17-11-6-14-4-3-13-24-19(14)21(17)26/h1-13,20,25-26H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.325 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -4.5728	SlogP: 5.2858	Reactive groups: 0

Topological Properties
Globularity: 0.162267	Sterimol/B1: 2.81	Sterimol/B2: 3.75933	Sterimol/B3: 4.6087
Sterimol/B4: 8.19787	Sterimol/L: 17.2613

Surface and Volume Properties
Accessible surface: 601.861	Positive charged surface: 335.857	Negative charged surface: 260.726	Volume: 338.25
Hydrophobic surface: 541.549	Hydrophilic surface: 60.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.