MMsINC Database Search


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MMsINC code: MMs01712471

Type: Neutral
Formula: C₁₇H₂₃BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OC(C(=O)NC1CCCC(C)C1C)C)=O

InChI:

InChI=1/C17H23BrN2O3/c1-10-5-4-6-15(11(10)2)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h7-12,15H,4-6H2,1-3H3,(H,20,21)/t10-,11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7042 kcal/mol

Physical Properties
Molecular Weight: 383.286 g/mol	logS: -4.28677	SlogP: 3.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0652754	Sterimol/B1: 2.40407	Sterimol/B2: 3.21774	Sterimol/B3: 4.63508
Sterimol/B4: 5.68587	Sterimol/L: 19.0939

Surface and Volume Properties
Accessible surface: 604.818	Positive charged surface: 365.499	Negative charged surface: 239.319	Volume: 334
Hydrophobic surface: 468.585	Hydrophilic surface: 136.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.