MMsINC Database Search


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MMsINC code: MMs01160525

Type: Neutral
Formula: C₂₃H₂₆ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C23H26ClN3O/c1-3-4-5-8-15-25-23(28)22-16-21(19-9-6-7-10-20(19)24)26-27(22)18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8781 kcal/mol

Physical Properties
Molecular Weight: 395.934 g/mol	logS: -7.51587	SlogP: 5.81122	Reactive groups: 0

Topological Properties
Globularity: 0.0199645	Sterimol/B1: 2.88606	Sterimol/B2: 2.9457	Sterimol/B3: 7.16161
Sterimol/B4: 8.76364	Sterimol/L: 19.0795

Surface and Volume Properties
Accessible surface: 720.449	Positive charged surface: 437.884	Negative charged surface: 282.565	Volume: 393.625
Hydrophobic surface: 649.292	Hydrophilic surface: 71.157

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.