MMsINC Database Search


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MMsINC code: MMs01008244

Type: Neutral
Formula: C₂₁H₂₄ClN₃O

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1CCCCCNC(=O)C)cccc2

InChI:

InChI=1/C21H24ClN3O/c1-16(26)23-13-6-2-3-12-21-24-19-10-4-5-11-20(19)25(21)15-17-8-7-9-18(22)14-17/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7425 kcal/mol

Physical Properties
Molecular Weight: 369.896 g/mol	logS: -4.85287	SlogP: 4.85327	Reactive groups: 0

Topological Properties
Globularity: 0.0505248	Sterimol/B1: 2.7572	Sterimol/B2: 4.53663	Sterimol/B3: 5.81765
Sterimol/B4: 6.34649	Sterimol/L: 19.3577

Surface and Volume Properties
Accessible surface: 672.229	Positive charged surface: 389.384	Negative charged surface: 282.845	Volume: 367.875
Hydrophobic surface: 582.74	Hydrophilic surface: 89.489

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.