MMsINC Database Search


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MMsINC code: MMs02241876

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

OC1CCC[N+](C1)(Cc1ccccc1)C

InChI:

InChI=1/C13H20NO/c1-14(9-5-8-13(15)11-14)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3/q+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1562 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.47579	SlogP: 2.0543	Reactive groups: 0

Topological Properties
Globularity: 0.175549	Sterimol/B1: 2.53396	Sterimol/B2: 2.68526	Sterimol/B3: 4.40614
Sterimol/B4: 5.0225	Sterimol/L: 12.0743

Surface and Volume Properties
Accessible surface: 413.084	Positive charged surface: 310.558	Negative charged surface: 102.526	Volume: 220.625
Hydrophobic surface: 352.614	Hydrophilic surface: 60.47

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.