MMsINC Database Search


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MMsINC code: MMs03279959

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H21ClN2O2/c1-2-30-20-13-9-18(10-14-20)24-15-22(21-5-3-4-6-23(21)28-24)25(29)27-16-17-7-11-19(26)12-8-17/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)=103.3 kcal/mol

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

Topological Properties
Globularity: 0.0383675	Sterimol/B1: 3.62894	Sterimol/B2: 3.74723	Sterimol/B3: 7.65392
Sterimol/B4: 9.98429	Sterimol/L: 15.5084

Surface and Volume Properties
Accessible surface: 721.517	Positive charged surface: 382.389	Negative charged surface: 327.75	Volume: 398.125
Hydrophobic surface: 633.438	Hydrophilic surface: 88.079

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.