MMsINC Database Search


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MMsINC code: MMs02797918

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncccc2C(=O)N2CCCC2)cc1

InChI:

InChI=1/C23H23N3O2/c27-23(26-15-4-5-16-26)21-9-6-14-24-22(21)25-19-10-12-20(13-11-19)28-17-18-7-2-1-3-8-18/h1-3,6-14H,4-5,15-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.949 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.46912	SlogP: 4.9066	Reactive groups: 0

Topological Properties
Globularity: 0.035388	Sterimol/B1: 3.55694	Sterimol/B2: 3.7059	Sterimol/B3: 3.75978
Sterimol/B4: 6.11709	Sterimol/L: 21.3333

Surface and Volume Properties
Accessible surface: 679.862	Positive charged surface: 449.499	Negative charged surface: 230.364	Volume: 373.25
Hydrophobic surface: 624.883	Hydrophilic surface: 54.979

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.