MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01958052

Type: Neutral
Formula: C₂₀H₁₈BrN₃O

SMILES:

Brc1cc2c(N(C)C(=O)C23NCCc2c3[nH]c3c2cc(cc3)C)cc1

InChI:

InChI=1/C20H18BrN3O/c1-11-3-5-16-14(9-11)13-7-8-22-20(18(13)23-16)15-10-12(21)4-6-17(15)24(2)19(20)25/h3-6,9-10,22-23H,7-8H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5015 kcal/mol

Physical Properties
Molecular Weight: 396.288 g/mol	logS: -5.32922	SlogP: 3.91599	Reactive groups: 0

Topological Properties
Globularity: 0.173281	Sterimol/B1: 4.59522	Sterimol/B2: 4.80371	Sterimol/B3: 5.77972
Sterimol/B4: 5.86978	Sterimol/L: 14.5115

Surface and Volume Properties
Accessible surface: 596.496	Positive charged surface: 344.538	Negative charged surface: 246.05	Volume: 336.25
Hydrophobic surface: 536.416	Hydrophilic surface: 60.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.