MMsINC Database Search


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MMsINC code: MMs00996627

Type: Neutral
Formula: C₂₁H₂₄ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCCNC(=O)C(C)C)cccc2

InChI:

InChI=1/C21H24ClN3O/c1-15(2)21(26)23-13-5-8-20-24-18-6-3-4-7-19(18)25(20)14-16-9-11-17(22)12-10-16/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6968 kcal/mol

Physical Properties
Molecular Weight: 369.896 g/mol	logS: -4.85287	SlogP: 4.70917	Reactive groups: 0

Topological Properties
Globularity: 0.0508225	Sterimol/B1: 3.23945	Sterimol/B2: 3.99972	Sterimol/B3: 6.05326
Sterimol/B4: 7.15662	Sterimol/L: 17.2424

Surface and Volume Properties
Accessible surface: 665.784	Positive charged surface: 386.171	Negative charged surface: 279.613	Volume: 367.125
Hydrophobic surface: 555.108	Hydrophilic surface: 110.676

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.