MMsINC Database Search


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MMsINC code: MMs02204384

Type: Neutral
Formula: C₂₃H₂₉BrN₂O

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C23H29BrN2O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(27)26-22-15-14-21(24)16-25-22/h10-18H,2-9H2,1H3,(H,25,26,27)/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1695 kcal/mol

Physical Properties
Molecular Weight: 429.402 g/mol	logS: -9.02246	SlogP: 6.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0267062	Sterimol/B1: 2.84082	Sterimol/B2: 3.13312	Sterimol/B3: 4.65023
Sterimol/B4: 5.89782	Sterimol/L: 25.022

Surface and Volume Properties
Accessible surface: 729.54	Positive charged surface: 463.251	Negative charged surface: 266.289	Volume: 401.125
Hydrophobic surface: 648.747	Hydrophilic surface: 80.793

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.