MMsINC Database Search


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MMsINC code: MMs03353629

Type: Neutral
Formula: C₁₆H₂₃N₄O₂+

SMILES:

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

InChI:

InChI=1/C16H22N4O2/c1-3-16(21)17-12-4-5-14-13(10-12)18-15-11-19(8-9-22-2)6-7-20(14)15/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9836 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.08017	SlogP: 1.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0453679	Sterimol/B1: 2.7095	Sterimol/B2: 3.62706	Sterimol/B3: 3.97182
Sterimol/B4: 6.89781	Sterimol/L: 17.59

Surface and Volume Properties
Accessible surface: 580.593	Positive charged surface: 479.309	Negative charged surface: 101.284	Volume: 299.625
Hydrophobic surface: 447.768	Hydrophilic surface: 132.825

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.