MMsINC Database Search


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MMsINC code: MMs00363828

Type: Ionized
Formula: C₁₇H₁₈BrN₂O₂+

SMILES:

Brc1c2c3c(cc1)C(=O)N(CCC[NH+](C)C)C(=O)c3ccc2

InChI:

InChI=1/C17H17BrN2O2/c1-19(2)9-4-10-20-16(21)12-6-3-5-11-14(18)8-7-13(15(11)12)17(20)22/h3,5-8H,4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9405 kcal/mol

Physical Properties
Molecular Weight: 362.247 g/mol	logS: -4.97827	SlogP: 1.7329	Reactive groups: 0

Topological Properties
Globularity: 0.0514592	Sterimol/B1: 2.29162	Sterimol/B2: 3.74415	Sterimol/B3: 4.7628
Sterimol/B4: 6.09243	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 557.78	Positive charged surface: 337.07	Negative charged surface: 210.371	Volume: 311.25
Hydrophobic surface: 438.588	Hydrophilic surface: 119.192

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

search links for this molecule:

Parent related molecule:

MMs00363827
ASINEX-ZINC04714237