MMsINC Database Search


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MMsINC code: MMs03637831

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N(Cc1ccccc1)c1ncccc1)C

InChI:

InChI=1/C21H18Cl2N2O2/c1-15(27-19-11-10-17(22)13-18(19)23)21(26)25(20-9-5-6-12-24-20)14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.746 kcal/mol

Physical Properties
Molecular Weight: 401.293 g/mol	logS: -5.94251	SlogP: 5.6555	Reactive groups: 0

Topological Properties
Globularity: 0.239677	Sterimol/B1: 2.13198	Sterimol/B2: 5.83352	Sterimol/B3: 6.08128
Sterimol/B4: 7.15464	Sterimol/L: 15.3846

Surface and Volume Properties
Accessible surface: 633.449	Positive charged surface: 308.415	Negative charged surface: 325.034	Volume: 362.375
Hydrophobic surface: 584.065	Hydrophilic surface: 49.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.