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MMsINC code: MMs01830809

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₂

SMILES:

BrC=1C(=O)c2cc(ccc2N(CC(=O)Nc2cc(ccc2)C)C=1C)C

InChI:

InChI=1/C20H19BrN2O2/c1-12-5-4-6-15(9-12)22-18(24)11-23-14(3)19(21)20(25)16-10-13(2)7-8-17(16)23/h4-10H,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.294 kcal/mol

Physical Properties
Molecular Weight: 399.288 g/mol	logS: -6.44812	SlogP: 4.68014	Reactive groups: 1

Topological Properties
Globularity: 0.0770888	Sterimol/B1: 3.59275	Sterimol/B2: 4.02728	Sterimol/B3: 4.76516
Sterimol/B4: 6.80368	Sterimol/L: 16.5733

Surface and Volume Properties
Accessible surface: 608.21	Positive charged surface: 318.815	Negative charged surface: 289.395	Volume: 343.375
Hydrophobic surface: 535.87	Hydrophilic surface: 72.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.