MMsINC Database Search


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MMsINC code: MMs00907450

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H21ClN2O2/c1-2-30-19-13-11-17(12-14-19)24-15-21(20-8-4-6-10-23(20)28-24)25(29)27-16-18-7-3-5-9-22(18)26/h3-15H,2,16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.817 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -7.39451	SlogP: 6.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0405044	Sterimol/B1: 3.52386	Sterimol/B2: 4.71327	Sterimol/B3: 6.49498
Sterimol/B4: 9.96611	Sterimol/L: 15.5027

Surface and Volume Properties
Accessible surface: 715.065	Positive charged surface: 380.721	Negative charged surface: 322.966	Volume: 396.625
Hydrophobic surface: 631.294	Hydrophilic surface: 83.771

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.