MMsINC Database Search


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MMsINC code: MMs00956677

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O=C1N(CC=C)C(=O)Nc2c1ccc(c2)C(=O)N1CCC(=CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8636 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.68235	SlogP: 3.7898	Reactive groups: 0

Topological Properties
Globularity: 0.0723057	Sterimol/B1: 3.26995	Sterimol/B2: 3.36272	Sterimol/B3: 4.88545
Sterimol/B4: 6.66278	Sterimol/L: 19.8074

Surface and Volume Properties
Accessible surface: 660.516	Positive charged surface: 399.916	Negative charged surface: 260.6	Volume: 369.625
Hydrophobic surface: 465.934	Hydrophilic surface: 194.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.