MMsINC Database Search


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MMsINC code: MMs00880584

Type: Neutral
Formula: C₂₄H₂₀BrN₅O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C24H20BrN5O/c25-18-6-3-5-17(15-18)22-16-20(19-7-1-2-8-21(19)28-22)23(31)29-11-13-30(14-12-29)24-26-9-4-10-27-24/h1-10,15-16H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.521 kcal/mol

Physical Properties
Molecular Weight: 474.362 g/mol	logS: -6.87432	SlogP: 4.4167	Reactive groups: 0

Topological Properties
Globularity: 0.122634	Sterimol/B1: 2.43338	Sterimol/B2: 3.40788	Sterimol/B3: 5.06474
Sterimol/B4: 11.8928	Sterimol/L: 17.0235

Surface and Volume Properties
Accessible surface: 700.6	Positive charged surface: 405.97	Negative charged surface: 285.633	Volume: 405.375
Hydrophobic surface: 625.35	Hydrophilic surface: 75.25

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: 0

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Ions/Tautomers related molecules: no related molecules available.