MMsINC Database Search


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MMsINC code: MMs03505007

Type: Neutral
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O(C(=O)NC)c1cc2c([N+](C3N(CCC23C)C)(C)C)cc1

InChI:

InChI=1/C16H23N3O2/c1-16-8-9-18(3)14(16)19(4,5)13-7-6-11(10-12(13)16)21-15(20)17-2/h6-7,10,14H,8-9H2,1-5H3/p+1/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4165 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -1.75872	SlogP: 1.9046	Reactive groups: 0

Topological Properties
Globularity: 0.110299	Sterimol/B1: 2.24279	Sterimol/B2: 2.42555	Sterimol/B3: 5.29669
Sterimol/B4: 6.7582	Sterimol/L: 15.6872

Surface and Volume Properties
Accessible surface: 523.188	Positive charged surface: 434.225	Negative charged surface: 88.9627	Volume: 293.625
Hydrophobic surface: 406.484	Hydrophilic surface: 116.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.