MMsINC Database Search


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MMsINC code: MMs00245473

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CN(C(=O)c1ccccc1)Cc1cc2cc(ccc2nc1O)C

InChI:

InChI=1/C25H21ClN2O2/c1-17-7-12-23-20(13-17)14-21(24(29)27-23)16-28(15-18-8-10-22(26)11-9-18)25(30)19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.295 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -6.70688	SlogP: 6.27762	Reactive groups: 0

Topological Properties
Globularity: 0.157446	Sterimol/B1: 3.63664	Sterimol/B2: 3.8546	Sterimol/B3: 4.91718
Sterimol/B4: 8.44178	Sterimol/L: 15.6743

Surface and Volume Properties
Accessible surface: 628.272	Positive charged surface: 339.176	Negative charged surface: 286.513	Volume: 391.125
Hydrophobic surface: 559.394	Hydrophilic surface: 68.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.