MMsINC Database Search


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MMsINC code: MMs00074499

Type: Neutral
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(CC1CCC=CC1)CC(O)Cn1c2c([n+](c1)C)cccc2

InChI:

InChI=1/C18H25N2O2/c1-19-14-20(18-10-6-5-9-17(18)19)11-16(21)13-22-12-15-7-3-2-4-8-15/h2-3,5-6,9-10,14-16,21H,4,7-8,11-13H2,1H3/q+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4817 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -2.51836	SlogP: 2.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0645137	Sterimol/B1: 2.20649	Sterimol/B2: 3.34009	Sterimol/B3: 4.0213
Sterimol/B4: 7.68776	Sterimol/L: 17.2796

Surface and Volume Properties
Accessible surface: 596.763	Positive charged surface: 461.241	Negative charged surface: 135.522	Volume: 316
Hydrophobic surface: 476.67	Hydrophilic surface: 120.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.