MMsINC Database Search


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MMsINC code: MMs01720514

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)c2ccccc2)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-2-27(21-16-10-5-11-17-21)22(29)18-28-23(30)25(26-24(28)31,19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2,18H2,1H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.053 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.78794	SlogP: 3.8466	Reactive groups: 0

Topological Properties
Globularity: 0.121699	Sterimol/B1: 2.49514	Sterimol/B2: 3.89808	Sterimol/B3: 4.6803
Sterimol/B4: 9.7798	Sterimol/L: 16.8594

Surface and Volume Properties
Accessible surface: 681.994	Positive charged surface: 376.095	Negative charged surface: 305.9	Volume: 400
Hydrophobic surface: 571.108	Hydrophilic surface: 110.886

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.