MMsINC Database Search


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MMsINC code: MMs00873647

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C23H21ClN2O/c1-16-15-21(25-19-7-3-2-4-8-19)20-9-5-6-10-22(20)26(16)23(27)17-11-13-18(24)14-12-17/h2-14,16,21,25H,15H2,1H3/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.879 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.22535	SlogP: 6.0277	Reactive groups: 0

Topological Properties
Globularity: 0.0817492	Sterimol/B1: 2.29072	Sterimol/B2: 3.22292	Sterimol/B3: 4.01898
Sterimol/B4: 8.89296	Sterimol/L: 16.8684

Surface and Volume Properties
Accessible surface: 610.351	Positive charged surface: 327.813	Negative charged surface: 282.538	Volume: 356
Hydrophobic surface: 556.48	Hydrophilic surface: 53.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.