MMsINC Database Search


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MMsINC code: MMs02290318

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

ClCCCc1ccc(OC)cc1C1=NCCc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C21H24ClNO3/c1-24-16-7-6-14(5-4-9-22)17(12-16)21-18-13-20(26-3)19(25-2)11-15(18)8-10-23-21/h6-7,11-13H,4-5,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.03 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -4.88955	SlogP: 4.27724	Reactive groups: 1

Topological Properties
Globularity: 0.239589	Sterimol/B1: 4.11756	Sterimol/B2: 4.69892	Sterimol/B3: 5.69418
Sterimol/B4: 8.57017	Sterimol/L: 16.14

Surface and Volume Properties
Accessible surface: 630.218	Positive charged surface: 464.465	Negative charged surface: 165.753	Volume: 361.125
Hydrophobic surface: 523.649	Hydrophilic surface: 106.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.