MMsINC Database Search


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MMsINC code: MMs03533329

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C18H20N2O2/c1-2-14-7-9-15(10-8-14)22-12-11-20-17-6-4-3-5-16(17)19-18(20)13-21/h3-10,21H,2,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0259 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -4.1109	SlogP: 3.12187	Reactive groups: 0

Topological Properties
Globularity: 0.0798649	Sterimol/B1: 2.84183	Sterimol/B2: 4.09353	Sterimol/B3: 4.87045
Sterimol/B4: 7.19124	Sterimol/L: 16.3878

Surface and Volume Properties
Accessible surface: 584.918	Positive charged surface: 392.052	Negative charged surface: 192.866	Volume: 303.625
Hydrophobic surface: 442.815	Hydrophilic surface: 142.103

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.