MMsINC Database Search


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MMsINC code: MMs01045638

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(C=CN(CC(=O)NCCc2ccccc2)C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23N3O3/c1-16-8-9-19(14-17(16)2)25-13-12-24(21(27)22(25)28)15-20(26)23-11-10-18-6-4-3-5-7-18/h3-9,12-14H,10-11,15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.528 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.6855	SlogP: 2.30871	Reactive groups: 0

Topological Properties
Globularity: 0.0361326	Sterimol/B1: 3.66788	Sterimol/B2: 3.80057	Sterimol/B3: 4.13351
Sterimol/B4: 5.72225	Sterimol/L: 21.0705

Surface and Volume Properties
Accessible surface: 685.467	Positive charged surface: 406.211	Negative charged surface: 279.256	Volume: 369.875
Hydrophobic surface: 563.933	Hydrophilic surface: 121.534

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.