MMsINC Database Search


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MMsINC code: MMs01131659

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCCC

InChI:

InChI=1/C22H24ClN3O/c1-4-5-12-24-22(27)21-14-19(17-8-6-7-9-18(17)23)25-26(21)20-11-10-15(2)13-16(20)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2888 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -6.6459	SlogP: 5.33944	Reactive groups: 0

Topological Properties
Globularity: 0.0471771	Sterimol/B1: 3.69759	Sterimol/B2: 3.75523	Sterimol/B3: 4.00614
Sterimol/B4: 7.35067	Sterimol/L: 18.6676

Surface and Volume Properties
Accessible surface: 638.217	Positive charged surface: 379.566	Negative charged surface: 258.652	Volume: 374.5
Hydrophobic surface: 566.258	Hydrophilic surface: 71.959

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.