MMsINC Database Search


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MMsINC code: MMs03044480

Type: Neutral
Formula: C₂₀H₂₁BrN₄

SMILES:

Brc1cc(cnc1)-c1nn(c2NCCCCc12)-c1cccc(C)c1C

InChI:

InChI=1/C20H21BrN4/c1-13-6-5-8-18(14(13)2)25-20-17(7-3-4-9-23-20)19(24-25)15-10-16(21)12-22-11-15/h5-6,8,10-12,23H,3-4,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.226 kcal/mol

Physical Properties
Molecular Weight: 397.32 g/mol	logS: -5.09574	SlogP: 5.06181	Reactive groups: 0

Topological Properties
Globularity: 0.109748	Sterimol/B1: 2.90383	Sterimol/B2: 3.7631	Sterimol/B3: 4.43443
Sterimol/B4: 7.97455	Sterimol/L: 15.8145

Surface and Volume Properties
Accessible surface: 606.926	Positive charged surface: 367.646	Negative charged surface: 239.28	Volume: 349.75
Hydrophobic surface: 561.045	Hydrophilic surface: 45.881

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.