MMsINC Database Search


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MMsINC code: MMs02207296

Type: Neutral
Formula: C₂₄H₂₅BrN₂O

SMILES:

Brc1cc(ccc1NC(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC)C

InChI:

InChI=1/C24H25BrN2O/c1-3-4-5-6-18-8-14-22(26-16-18)19-9-11-20(12-10-19)24(28)27-23-13-7-17(2)15-21(23)25/h7-16H,3-6H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.937 kcal/mol

Physical Properties
Molecular Weight: 437.381 g/mol	logS: -8.27757	SlogP: 6.80449	Reactive groups: 0

Topological Properties
Globularity: 0.0177946	Sterimol/B1: 2.43447	Sterimol/B2: 3.92337	Sterimol/B3: 4.56071
Sterimol/B4: 5.27216	Sterimol/L: 24.6127

Surface and Volume Properties
Accessible surface: 730.741	Positive charged surface: 414.53	Negative charged surface: 310.901	Volume: 403.625
Hydrophobic surface: 662.769	Hydrophilic surface: 67.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.