MMsINC Database Search


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MMsINC code: MMs03269858

Type: Neutral
Formula: C₁₇H₂₁BrN₂

SMILES:

Brc1cc2c(nc3c(CCCC3)c2NCC(C)C)cc1

InChI:

InChI=1/C17H21BrN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11H,3-6,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4931 kcal/mol

Physical Properties
Molecular Weight: 333.273 g/mol	logS: -4.67983	SlogP: 4.94394	Reactive groups: 0

Topological Properties
Globularity: 0.0934971	Sterimol/B1: 2.36799	Sterimol/B2: 4.25251	Sterimol/B3: 4.52422
Sterimol/B4: 7.6642	Sterimol/L: 12.4413

Surface and Volume Properties
Accessible surface: 532.352	Positive charged surface: 322.03	Negative charged surface: 206.445	Volume: 301.625
Hydrophobic surface: 466.816	Hydrophilic surface: 65.536

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

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Ions/Tautomers related molecules: no related molecules available.