MMsINC Database Search


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MMsINC code: MMs01008241

Type: Neutral
Formula: C₂₁H₂₄ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CCCCCNC(=O)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2181 kcal/mol

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

Topological Properties
Globularity: 0.0549053	Sterimol/B1: 2.93223	Sterimol/B2: 4.50728	Sterimol/B3: 5.49078
Sterimol/B4: 6.91476	Sterimol/L: 18.2911

Surface and Volume Properties
Accessible surface: 655.195	Positive charged surface: 398.123	Negative charged surface: 257.072	Volume: 362.375
Hydrophobic surface: 564.942	Hydrophilic surface: 90.253

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.