MMsINC Database Search


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MMsINC code: MMs02345352

Type: Neutral
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([N+]1(CCCCC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H26NO/c1-21(15-9-4-10-16-21)19(17-11-5-2-6-12-17)20(22)18-13-7-3-8-14-18/h2-3,5-8,11-14,19-20,22H,4,9-10,15-16H2,1H3/q+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=258.145 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.44546	SlogP: 4.2828	Reactive groups: 0

Topological Properties
Globularity: 0.243176	Sterimol/B1: 2.27814	Sterimol/B2: 4.7783	Sterimol/B3: 5.27821
Sterimol/B4: 5.28555	Sterimol/L: 14.2567

Surface and Volume Properties
Accessible surface: 505.949	Positive charged surface: 341.418	Negative charged surface: 164.531	Volume: 306.125
Hydrophobic surface: 474.235	Hydrophilic surface: 31.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.