MMsINC Database Search


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MMsINC code: MMs02515825

Type: Neutral
Formula: C₁₈H₂₀N₃O₂+

SMILES:

O=C(NCC[N+](O)(C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C18H19N3O2/c1-21(2,23)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12,23H,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.839 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -3.64312	SlogP: 2.5834	Reactive groups: 0

Topological Properties
Globularity: 0.0219504	Sterimol/B1: 2.39802	Sterimol/B2: 3.8563	Sterimol/B3: 4.51038
Sterimol/B4: 7.44563	Sterimol/L: 17.623

Surface and Volume Properties
Accessible surface: 573.71	Positive charged surface: 386.059	Negative charged surface: 175.993	Volume: 306.5
Hydrophobic surface: 452.332	Hydrophilic surface: 121.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.