MMsINC Database Search


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MMsINC code: MMs00868064

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(Nc2cc(nc3c2cc(OCC)cc3)C)cc1

InChI:

InChI=1/C25H23ClN2O2/c1-3-29-21-12-13-24-22(15-21)25(14-17(2)27-24)28-19-8-10-20(11-9-19)30-16-18-6-4-5-7-23(18)26/h4-15H,3,16H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.453 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -6.83729	SlogP: 7.18432	Reactive groups: 0

Topological Properties
Globularity: 0.0190959	Sterimol/B1: 2.11162	Sterimol/B2: 2.71497	Sterimol/B3: 4.2011
Sterimol/B4: 9.80674	Sterimol/L: 22.4011

Surface and Volume Properties
Accessible surface: 730.424	Positive charged surface: 412.867	Negative charged surface: 312.378	Volume: 404.125
Hydrophobic surface: 667.093	Hydrophilic surface: 63.331

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.