MMsINC Database Search


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MMsINC code: MMs01134744

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)Cc1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C23H21N3O3/c1-16-5-10-21-20(12-16)26(22(27)15-29-21)14-17-6-8-18(9-7-17)23(28)25-13-19-4-2-3-11-24-19/h2-12H,13-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.961 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.73083	SlogP: 3.77842	Reactive groups: 0

Topological Properties
Globularity: 0.0911145	Sterimol/B1: 2.3434	Sterimol/B2: 2.51553	Sterimol/B3: 5.55151
Sterimol/B4: 9.35544	Sterimol/L: 16.7005

Surface and Volume Properties
Accessible surface: 665.653	Positive charged surface: 415.176	Negative charged surface: 250.477	Volume: 372.125
Hydrophobic surface: 555.613	Hydrophilic surface: 110.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.