MMsINC Database Search


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MMsINC code: MMs03541159

Type: Neutral
Formula: C₂₀H₂₅N₃O₃+2

SMILES:

O(C[n+]1ccccc1\C=N\O)C[n+]1ccc(cc1)C(=O)C1CCCCC1

InChI:

InChI=1/C20H24N3O3/c24-20(17-6-2-1-3-7-17)18-9-12-22(13-10-18)15-26-16-23-11-5-4-8-19(23)14-21-25/h4-5,8-14,17H,1-3,6-7,15-16H2/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.008 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -2.0895	SlogP: 2.9973	Reactive groups: 0

Topological Properties
Globularity: 0.0438934	Sterimol/B1: 2.41137	Sterimol/B2: 3.53941	Sterimol/B3: 4.09354
Sterimol/B4: 6.95871	Sterimol/L: 20.3837

Surface and Volume Properties
Accessible surface: 659.445	Positive charged surface: 475.802	Negative charged surface: 183.642	Volume: 352
Hydrophobic surface: 474.747	Hydrophilic surface: 184.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.