MMsINC Database Search


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MMsINC code: MMs01160632

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2c1cc(cc2)C)Cc1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H21N3O3/c1-16-7-8-20-21(10-16)29-15-22(27)26(20)14-17-4-2-6-19(11-17)23(28)25-13-18-5-3-9-24-12-18/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)=99.2563 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.57791	SlogP: 3.77842	Reactive groups: 0

Topological Properties
Globularity: 0.0758503	Sterimol/B1: 2.04249	Sterimol/B2: 3.81094	Sterimol/B3: 3.90642
Sterimol/B4: 9.67285	Sterimol/L: 17.6919

Surface and Volume Properties
Accessible surface: 668.233	Positive charged surface: 433.335	Negative charged surface: 234.898	Volume: 372.375
Hydrophobic surface: 554.766	Hydrophilic surface: 113.467

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.