MMsINC Database Search


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MMsINC code: MMs02384265

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(C(C)C)c(O)cc3C)c2cc1

InChI:

InChI=1/C24H23ClN2O2/c1-13(2)18-12-21(14(3)9-23(18)28)27-24-17-7-5-15(25)10-22(17)26-20-8-6-16(29-4)11-19(20)24/h5-13,28H,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.111 kcal/mol

Physical Properties
Molecular Weight: 406.913 g/mol	logS: -7.21452	SlogP: 6.93102	Reactive groups: 0

Topological Properties
Globularity: 0.0996944	Sterimol/B1: 2.84687	Sterimol/B2: 3.8203	Sterimol/B3: 5.26828
Sterimol/B4: 9.54727	Sterimol/L: 15.6881

Surface and Volume Properties
Accessible surface: 642.811	Positive charged surface: 384.764	Negative charged surface: 252.29	Volume: 385.75
Hydrophobic surface: 513.667	Hydrophilic surface: 129.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.