MMsINC Database Search


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MMsINC code: MMs00643735

Type: Ionized
Formula: C₁₈H₂₈BrN₂O₃+

SMILES:

Brc1cc(cc(OC)c1O)C[NH+]1CC(CCC1)C(=O)N(CC)CC

InChI:

InChI=1/C18H27BrN2O3/c1-4-21(5-2)18(23)14-7-6-8-20(12-14)11-13-9-15(19)17(22)16(10-13)24-3/h9-10,14,22H,4-8,11-12H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9302 kcal/mol

Physical Properties
Molecular Weight: 400.337 g/mol	logS: -3.04062	SlogP: 2.093	Reactive groups: 0

Topological Properties
Globularity: 0.0924306	Sterimol/B1: 2.96043	Sterimol/B2: 3.26442	Sterimol/B3: 6.15239
Sterimol/B4: 6.41634	Sterimol/L: 17.2199

Surface and Volume Properties
Accessible surface: 645.514	Positive charged surface: 447.588	Negative charged surface: 197.927	Volume: 364.625
Hydrophobic surface: 526.224	Hydrophilic surface: 119.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00643734
CHEMBRIDGE-ZINC00755559