MMsINC Database Search


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MMsINC code: MMs00805546

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(NCCCNC(=O)C(c1ccccc1)c1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9805 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.11904	SlogP: 3.1498	Reactive groups: 0

Topological Properties
Globularity: 0.0502834	Sterimol/B1: 2.097	Sterimol/B2: 4.10555	Sterimol/B3: 4.23073
Sterimol/B4: 8.38973	Sterimol/L: 20.6136

Surface and Volume Properties
Accessible surface: 689.721	Positive charged surface: 442.969	Negative charged surface: 246.752	Volume: 374.875
Hydrophobic surface: 598.267	Hydrophilic surface: 91.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.