MMsINC Database Search


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MMsINC code: MMs01300520

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

O(c1cc(ccc1)C[n+]1ccc(cc1N)C)c1ccccc1

InChI:

InChI=1/C19H18N2O/c1-15-10-11-21(19(20)12-15)14-16-6-5-9-18(13-16)22-17-7-3-2-4-8-17/h2-13,20H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5395 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.05303	SlogP: 3.97172	Reactive groups: 0

Topological Properties
Globularity: 0.105308	Sterimol/B1: 2.32725	Sterimol/B2: 3.13373	Sterimol/B3: 4.9948
Sterimol/B4: 6.38498	Sterimol/L: 16.58

Surface and Volume Properties
Accessible surface: 553.024	Positive charged surface: 348.884	Negative charged surface: 204.14	Volume: 300
Hydrophobic surface: 485.73	Hydrophilic surface: 67.294

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