MMsINC Database Search


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MMsINC code: MMs03687545

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1ncccc1)CNC(=O)C

InChI:

InChI=1/C23H23N3O2/c1-18(27)25-15-23(28)26(17-22-9-5-6-14-24-22)16-19-10-12-21(13-11-19)20-7-3-2-4-8-20/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5039 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.69401	SlogP: 3.9463	Reactive groups: 0

Topological Properties
Globularity: 0.0535522	Sterimol/B1: 2.17608	Sterimol/B2: 3.21596	Sterimol/B3: 4.19143
Sterimol/B4: 11.4486	Sterimol/L: 17.9501

Surface and Volume Properties
Accessible surface: 664.682	Positive charged surface: 388.692	Negative charged surface: 265.832	Volume: 375.375
Hydrophobic surface: 567.79	Hydrophilic surface: 96.892

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.