MMsINC Database Search


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MMsINC code: MMs03389148

Type: Neutral
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O(CCN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)C2CCCCC2)cc1)C

InChI:

InChI=1/C20H28N4O2/c1-26-12-11-23-9-10-24-18-8-7-16(13-17(18)22-19(24)14-23)21-20(25)15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12,14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.132 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -3.72556	SlogP: 2.969	Reactive groups: 0

Topological Properties
Globularity: 0.0382661	Sterimol/B1: 2.12049	Sterimol/B2: 2.55832	Sterimol/B3: 5.1263
Sterimol/B4: 7.6913	Sterimol/L: 19.5256

Surface and Volume Properties
Accessible surface: 651.643	Positive charged surface: 546.484	Negative charged surface: 105.159	Volume: 358.75
Hydrophobic surface: 550.414	Hydrophilic surface: 101.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.