MMsINC Database Search


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MMsINC code: MMs01206432

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1cc2nc(nc(NCCc3ccccc3)c2cc1)CC

InChI:

InChI=1/C18H18ClN3/c1-2-17-21-16-12-14(19)8-9-15(16)18(22-17)20-11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.032 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.99986	SlogP: 4.50014	Reactive groups: 0

Topological Properties
Globularity: 0.0617545	Sterimol/B1: 2.55733	Sterimol/B2: 2.99892	Sterimol/B3: 4.30363
Sterimol/B4: 9.31212	Sterimol/L: 17.2597

Surface and Volume Properties
Accessible surface: 586.697	Positive charged surface: 327.03	Negative charged surface: 254.489	Volume: 304.875
Hydrophobic surface: 519.971	Hydrophilic surface: 66.726

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

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Ions/Tautomers related molecules: no related molecules available.