MMsINC Database Search


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MMsINC code: MMs03894202

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncc(cc2)C(=O)N2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.328 kcal/mol

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

Topological Properties
Globularity: 0.0227784	Sterimol/B1: 3.01089	Sterimol/B2: 3.18928	Sterimol/B3: 3.62007
Sterimol/B4: 6.41248	Sterimol/L: 22.1271

Surface and Volume Properties
Accessible surface: 682.512	Positive charged surface: 448.523	Negative charged surface: 233.988	Volume: 370.5
Hydrophobic surface: 606.389	Hydrophilic surface: 76.123

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.