MMsINC Database Search


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MMsINC code: MMs00777017

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)Cc1ccncc1)C

InChI:

InChI=1/C21H18Cl2N2O2/c1-14(27-20-7-4-17(22)13-19(20)23)21(26)25-18-5-2-15(3-6-18)12-16-8-10-24-11-9-16/h2-11,13-14H,12H2,1H3,(H,25,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.528 kcal/mol

Physical Properties
Molecular Weight: 401.293 g/mol	logS: -6.08572	SlogP: 5.38517	Reactive groups: 0

Topological Properties
Globularity: 0.0574824	Sterimol/B1: 2.14388	Sterimol/B2: 4.22953	Sterimol/B3: 4.26189
Sterimol/B4: 6.88899	Sterimol/L: 20.016

Surface and Volume Properties
Accessible surface: 660.039	Positive charged surface: 352.753	Negative charged surface: 307.285	Volume: 364
Hydrophobic surface: 588.121	Hydrophilic surface: 71.918

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.