MMsINC Database Search


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MMsINC code: MMs00797434

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N(C)c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H21ClN2O2/c1-26(23(28)18-11-5-7-13-20(18)24)21-14-8-6-12-19(21)22(27)25-16-15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.999 kcal/mol

Physical Properties
Molecular Weight: 392.886 g/mol	logS: -5.95867	SlogP: 4.58907	Reactive groups: 0

Topological Properties
Globularity: 0.081443	Sterimol/B1: 2.14945	Sterimol/B2: 6.03405	Sterimol/B3: 6.95463
Sterimol/B4: 7.00688	Sterimol/L: 16.3321

Surface and Volume Properties
Accessible surface: 665.501	Positive charged surface: 372.318	Negative charged surface: 293.182	Volume: 377
Hydrophobic surface: 630.348	Hydrophilic surface: 35.153

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.