MMsINC Database Search


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MMsINC code: MMs02797949

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(c1ccc(Nc2ncc(cc2)C(=O)NC2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O2/c27-23(26-18-6-4-5-7-18)17-10-15-22(24-16-17)25-19-11-13-21(14-12-19)28-20-8-2-1-3-9-20/h1-3,8-16,18H,4-7H2,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.856 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.94308	SlogP: 5.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0438244	Sterimol/B1: 2.79114	Sterimol/B2: 3.19452	Sterimol/B3: 4.8835
Sterimol/B4: 7.68571	Sterimol/L: 19.4639

Surface and Volume Properties
Accessible surface: 685.784	Positive charged surface: 443.116	Negative charged surface: 242.669	Volume: 372.25
Hydrophobic surface: 621.499	Hydrophilic surface: 64.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.