MMsINC Database Search


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MMsINC code: MMs00615435

Type: Neutral
Formula: C₁₅H₁₉N₂O+

SMILES:

O=C(N[N+](C)(C)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H18N2O/c1-17(2,3)16-15(18)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10H,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.192 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -3.34979	SlogP: 2.11967	Reactive groups: 0

Topological Properties
Globularity: 0.101542	Sterimol/B1: 2.23131	Sterimol/B2: 4.00924	Sterimol/B3: 4.70252
Sterimol/B4: 5.92524	Sterimol/L: 13.4691

Surface and Volume Properties
Accessible surface: 480.128	Positive charged surface: 349.973	Negative charged surface: 121.572	Volume: 255.75
Hydrophobic surface: 405.053	Hydrophilic surface: 75.075

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