MMsINC Database Search


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MMsINC code: MMs00398004

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)CNCCc1ccccc1

InChI:

InChI=1/C20H25N3O/c24-20(16-21-13-12-17-6-2-1-3-7-17)22-18-8-10-19(11-9-18)23-14-4-5-15-23/h1-3,6-11,21H,4-5,12-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.308 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.66307	SlogP: 3.05757	Reactive groups: 0

Topological Properties
Globularity: 0.0216048	Sterimol/B1: 3.00916	Sterimol/B2: 3.61382	Sterimol/B3: 3.62302
Sterimol/B4: 4.09404	Sterimol/L: 21.8272

Surface and Volume Properties
Accessible surface: 641.958	Positive charged surface: 443.783	Negative charged surface: 198.175	Volume: 335.875
Hydrophobic surface: 561.348	Hydrophilic surface: 80.61

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.