MMsINC Database Search


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MMsINC code: MMs00957924

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O

SMILES:

Brc1cc(C(=O)NCCn2c3c(cc2C)cccc3)c(Cl)cc1

InChI:

InChI=1/C18H16BrClN2O/c1-12-10-13-4-2-3-5-17(13)22(12)9-8-21-18(23)15-11-14(19)6-7-16(15)20/h2-7,10-11H,8-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4097 kcal/mol

Physical Properties
Molecular Weight: 391.696 g/mol	logS: -5.64733	SlogP: 5.06202	Reactive groups: 0

Topological Properties
Globularity: 0.0756831	Sterimol/B1: 2.24294	Sterimol/B2: 5.16565	Sterimol/B3: 5.25241
Sterimol/B4: 8.31771	Sterimol/L: 16.8506

Surface and Volume Properties
Accessible surface: 601.024	Positive charged surface: 262.205	Negative charged surface: 333.254	Volume: 328.125
Hydrophobic surface: 563.172	Hydrophilic surface: 37.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.