MMsINC Database Search


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MMsINC code: MMs00637657

Type: Neutral
Formula: C₂₁H₂₆BrN₃O

SMILES:

Brc1c(n(nc1C)CC(O)Cn1c2CCCCc2c2cc(ccc12)C)C

InChI:

InChI=1/C21H26BrN3O/c1-13-8-9-20-18(10-13)17-6-4-5-7-19(17)24(20)11-16(26)12-25-15(3)21(22)14(2)23-25/h8-10,16,26H,4-7,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6391 kcal/mol

Physical Properties
Molecular Weight: 416.363 g/mol	logS: -4.77054	SlogP: 4.9982	Reactive groups: 0

Topological Properties
Globularity: 0.0930823	Sterimol/B1: 2.48571	Sterimol/B2: 3.3669	Sterimol/B3: 4.60299
Sterimol/B4: 9.5498	Sterimol/L: 16.1415

Surface and Volume Properties
Accessible surface: 650.707	Positive charged surface: 398.533	Negative charged surface: 246.545	Volume: 379.625
Hydrophobic surface: 604.602	Hydrophilic surface: 46.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.