MMsINC Database Search


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MMsINC code: MMs03221179

Type: Neutral
Formula: C₁₈H₂₄NO₃+

SMILES:

O1c2c3C4(C1CC(O)C=C4)CC[N+](Cc3ccc2OC)(C)C

InChI:

InChI=1/C18H24NO3/c1-19(2)9-8-18-7-6-13(20)10-15(18)22-17-14(21-3)5-4-12(11-19)16(17)18/h4-7,13,15,20H,8-11H2,1-3H3/q+1/t13-,15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.123 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -2.1642	SlogP: 2.2613	Reactive groups: 0

Topological Properties
Globularity: 0.165326	Sterimol/B1: 2.44044	Sterimol/B2: 3.69939	Sterimol/B3: 5.07303
Sterimol/B4: 7.53016	Sterimol/L: 13.2036

Surface and Volume Properties
Accessible surface: 492.87	Positive charged surface: 408.642	Negative charged surface: 84.2282	Volume: 293
Hydrophobic surface: 373.609	Hydrophilic surface: 119.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.