MMsINC Database Search


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MMsINC code: MMs00913728

Type: Neutral
Formula: C₂₅H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H23ClN2O/c1-18-22(15-16-27-25(29)20-11-13-21(26)14-12-20)23-9-5-6-10-24(23)28(18)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4022 kcal/mol

Physical Properties
Molecular Weight: 402.925 g/mol	logS: -6.35987	SlogP: 5.89029	Reactive groups: 0

Topological Properties
Globularity: 0.0582223	Sterimol/B1: 2.83202	Sterimol/B2: 3.51374	Sterimol/B3: 4.81997
Sterimol/B4: 8.24207	Sterimol/L: 20.6068

Surface and Volume Properties
Accessible surface: 690.837	Positive charged surface: 352.272	Negative charged surface: 333.57	Volume: 395.625
Hydrophobic surface: 633.994	Hydrophilic surface: 56.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.