MMsINC Database Search


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MMsINC code: MMs00908795

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCCCN(C)c1ccccc1

InChI:

InChI=1/C21H25N3O2/c1-23(18-9-3-2-4-10-18)14-7-13-22-21(26)17-8-5-11-19(16-17)24-15-6-12-20(24)25/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2068 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.78316	SlogP: 3.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0541954	Sterimol/B1: 2.10507	Sterimol/B2: 2.47774	Sterimol/B3: 5.85811
Sterimol/B4: 6.13811	Sterimol/L: 20.6566

Surface and Volume Properties
Accessible surface: 648.801	Positive charged surface: 434.863	Negative charged surface: 213.938	Volume: 357
Hydrophobic surface: 563.32	Hydrophilic surface: 85.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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.