MMsINC Database Search


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MMsINC code: MMs03576508

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CCC[n+]1c2c([nH]c1CO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O2/c1-14-7-9-15(10-8-14)22-12-4-11-20-17-6-3-2-5-16(17)19-18(20)13-21/h2-3,5-10,21H,4,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5097 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.79745	SlogP: 3.25802	Reactive groups: 0

Topological Properties
Globularity: 0.0486623	Sterimol/B1: 3.22425	Sterimol/B2: 4.41235	Sterimol/B3: 5.17598
Sterimol/B4: 6.3132	Sterimol/L: 17.6634

Surface and Volume Properties
Accessible surface: 584.161	Positive charged surface: 390.047	Negative charged surface: 194.114	Volume: 302
Hydrophobic surface: 466.889	Hydrophilic surface: 117.272

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.