MMsINC Database Search


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MMsINC code: MMs00700445

Type: Neutral
Formula: C₂₀H₃₀NO₂+

SMILES:

O(CC(O)C[N+](CCC)(CCC)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H30NO2/c1-4-12-21(3,13-5-2)15-19(22)16-23-20-11-10-17-8-6-7-9-18(17)14-20/h6-11,14,19,22H,4-5,12-13,15-16H2,1-3H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.005 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -3.93607	SlogP: 3.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0614823	Sterimol/B1: 2.23366	Sterimol/B2: 3.1073	Sterimol/B3: 5.15139
Sterimol/B4: 7.55863	Sterimol/L: 18.0544

Surface and Volume Properties
Accessible surface: 618.339	Positive charged surface: 419.28	Negative charged surface: 188.207	Volume: 341
Hydrophobic surface: 515.793	Hydrophilic surface: 102.546

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.