MMsINC Database Search


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MMsINC code: MMs02338962

Type: Neutral
Formula: C₁₈H₂₂NO+

SMILES:

O=C(c1ccccc1)c1cc[n+](cc1)CCCCCC

InChI:

InChI=1/C18H22NO/c1-2-3-4-8-13-19-14-11-17(12-15-19)18(20)16-9-6-5-7-10-16/h5-7,9-12,14-15H,2-4,8,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1464 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -4.14381	SlogP: 4.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0559702	Sterimol/B1: 2.7035	Sterimol/B2: 2.93747	Sterimol/B3: 4.70169
Sterimol/B4: 5.72307	Sterimol/L: 18.4818

Surface and Volume Properties
Accessible surface: 564.673	Positive charged surface: 392.203	Negative charged surface: 172.47	Volume: 292.75
Hydrophobic surface: 473.267	Hydrophilic surface: 91.406

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

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.