MMsINC Database Search


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MMsINC code: MMs01887367

Type: Ionized
Formula: C₂₁H₂₉BrN₂O+2

SMILES:

Brc1cc(C[NH+]2CCC([NH+](Cc3ccccc3)C)CC2)c(OC)cc1

InChI:

InChI=1/C21H27BrN2O/c1-23(15-17-6-4-3-5-7-17)20-10-12-24(13-11-20)16-18-14-19(22)8-9-21(18)25-2/h3-9,14,20H,10-13,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3622 kcal/mol

Physical Properties
Molecular Weight: 405.38 g/mol	logS: -4.56649	SlogP: 2.2527	Reactive groups: 0

Topological Properties
Globularity: 0.105978	Sterimol/B1: 2.96633	Sterimol/B2: 3.39178	Sterimol/B3: 6.38072
Sterimol/B4: 6.91865	Sterimol/L: 18.7972

Surface and Volume Properties
Accessible surface: 661.207	Positive charged surface: 441.714	Negative charged surface: 219.492	Volume: 384.625
Hydrophobic surface: 619.031	Hydrophilic surface: 42.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01887366
IBS-ZINC04614584