MMsINC Database Search


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MMsINC code: MMs00977423

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ccc(OCC)cc2)ccc1OC

InChI:

InChI=1/C23H21ClN2O3/c1-3-29-17-11-9-16(10-12-17)26-22(18-6-4-5-7-19(18)23(26)27)25-15-8-13-21(28-2)20(24)14-15/h4-14,22,25H,3H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.504 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.00507	SlogP: 5.6139	Reactive groups: 0

Topological Properties
Globularity: 0.0683679	Sterimol/B1: 2.89514	Sterimol/B2: 3.52592	Sterimol/B3: 5.29064
Sterimol/B4: 9.88983	Sterimol/L: 17.0881

Surface and Volume Properties
Accessible surface: 657.688	Positive charged surface: 392.802	Negative charged surface: 264.886	Volume: 382.625
Hydrophobic surface: 574.439	Hydrophilic surface: 83.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.