MMsINC Database Search


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MMsINC code: MMs01298196

Type: Neutral
Formula: C₁₈H₂₀N₃O₂+

SMILES:

O=C1NC(=O)Nc2[n+](c(cc(c12)C)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H19N3O2/c1-10(2)13-5-7-14(8-6-13)21-12(4)9-11(3)15-16(21)19-18(23)20-17(15)22/h5-10H,1-4H3,(H,20,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.793 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.97617	SlogP: 2.97884	Reactive groups: 0

Topological Properties
Globularity: 0.0567883	Sterimol/B1: 3.06481	Sterimol/B2: 3.82142	Sterimol/B3: 4.31502
Sterimol/B4: 6.67092	Sterimol/L: 15.045

Surface and Volume Properties
Accessible surface: 544.248	Positive charged surface: 348.713	Negative charged surface: 195.535	Volume: 300.625
Hydrophobic surface: 366.879	Hydrophilic surface: 177.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.