MMsINC Database Search


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MMsINC code: MMs01066551

Type: Neutral
Formula: C₁₈H₂₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N(CCCC)CCCC

InChI:

InChI=1/C18H24ClN3O/c1-3-5-11-22(12-6-4-2)18(23)17-13-16(20-21-17)14-7-9-15(19)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9683 kcal/mol

Physical Properties
Molecular Weight: 333.863 g/mol	logS: -5.23185	SlogP: 4.7725	Reactive groups: 0

Topological Properties
Globularity: 0.0398155	Sterimol/B1: 2.38902	Sterimol/B2: 2.47616	Sterimol/B3: 3.9903
Sterimol/B4: 9.84474	Sterimol/L: 18.9568

Surface and Volume Properties
Accessible surface: 621.328	Positive charged surface: 365.739	Negative charged surface: 255.59	Volume: 331.625
Hydrophobic surface: 518.27	Hydrophilic surface: 103.058

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