MMsINC Database Search


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MMsINC code: MMs00775328

Type: Neutral
Formula: C₁₈H₂₀BrN₃O₂

SMILES:

Brc1ccc(cc1)C(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])C

InChI:

InChI=1/C18H20BrN3O2/c1-13(14-4-6-15(19)7-5-14)20-17-12-16(21-10-2-3-11-21)8-9-18(17)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.779 kcal/mol

Physical Properties
Molecular Weight: 390.281 g/mol	logS: -5.63686	SlogP: 5.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0864332	Sterimol/B1: 1.969	Sterimol/B2: 4.59392	Sterimol/B3: 6.08725
Sterimol/B4: 6.52708	Sterimol/L: 16.644

Surface and Volume Properties
Accessible surface: 598.344	Positive charged surface: 301.289	Negative charged surface: 297.054	Volume: 333.25
Hydrophobic surface: 488.877	Hydrophilic surface: 109.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.