MMsINC Database Search


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MMsINC code: MMs02853522

Type: Neutral
Formula: C₁₈H₂₄NO₂+

SMILES:

O(CC(O)C[N+](CC=C)(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H24NO2/c1-4-12-19(2,3)13-16(20)14-21-18-11-7-9-15-8-5-6-10-17(15)18/h4-11,16,20H,1,12-14H2,2-3H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.215 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.37434	SlogP: 2.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0627056	Sterimol/B1: 3.62029	Sterimol/B2: 3.84362	Sterimol/B3: 4.10809
Sterimol/B4: 6.33212	Sterimol/L: 16.5458

Surface and Volume Properties
Accessible surface: 554.77	Positive charged surface: 375.499	Negative charged surface: 170.148	Volume: 302.375
Hydrophobic surface: 445.469	Hydrophilic surface: 109.301

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

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.