MMsINC Database Search


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MMsINC code: MMs01150127

Type: Neutral
Formula: C₂₃H₂₆ClN₃O

SMILES:

Clc1ccccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C23H26ClN3O/c1-14(2)17(5)25-23(28)22-13-20(18-8-6-7-9-19(18)24)26-27(22)21-12-15(3)10-11-16(21)4/h6-14,17H,1-5H3,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9004 kcal/mol

Physical Properties
Molecular Weight: 395.934 g/mol	logS: -6.65966	SlogP: 5.58384	Reactive groups: 0

Topological Properties
Globularity: 0.107971	Sterimol/B1: 2.40088	Sterimol/B2: 2.63839	Sterimol/B3: 6.24773
Sterimol/B4: 11.6391	Sterimol/L: 15.8265

Surface and Volume Properties
Accessible surface: 669.634	Positive charged surface: 383.549	Negative charged surface: 286.085	Volume: 393.125
Hydrophobic surface: 584.038	Hydrophilic surface: 85.596

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

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Ions/Tautomers related molecules: no related molecules available.