MMsINC Database Search


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MMsINC code: MMs02237642

Type: Neutral
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C(C[N+](C)(C)C)=C

InChI:

InChI=1/C12H17N2O2/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16/h5-8H,1,9H2,2-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8465 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -2.422	SlogP: 2.3142	Reactive groups: 0

Topological Properties
Globularity: 0.19146	Sterimol/B1: 2.5594	Sterimol/B2: 3.99464	Sterimol/B3: 4.24453
Sterimol/B4: 4.90348	Sterimol/L: 12.83

Surface and Volume Properties
Accessible surface: 425.61	Positive charged surface: 275.69	Negative charged surface: 149.92	Volume: 223.125
Hydrophobic surface: 267.294	Hydrophilic surface: 158.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.