MMsINC Database Search


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MMsINC code: MMs00944652

Type: Neutral
Formula: C₂₁H₂₅BrN₂O₂

SMILES:

Brc1cc(C2NC(N=C(C2)c2ccc(OCC)cc2)C(C)C)c(O)cc1

InChI:

InChI=1/C21H25BrN2O2/c1-4-26-16-8-5-14(6-9-16)18-12-19(24-21(23-18)13(2)3)17-11-15(22)7-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.46 kcal/mol

Physical Properties
Molecular Weight: 417.347 g/mol	logS: -5.06767	SlogP: 5.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0676704	Sterimol/B1: 3.90916	Sterimol/B2: 5.02305	Sterimol/B3: 5.19022
Sterimol/B4: 7.04305	Sterimol/L: 17.4563

Surface and Volume Properties
Accessible surface: 665.859	Positive charged surface: 383.657	Negative charged surface: 282.202	Volume: 377.625
Hydrophobic surface: 540.246	Hydrophilic surface: 125.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.