MMsINC Database Search


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MMsINC code: MMs02123211

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

O=C(N1CCCCC1CC)C[n+]1ccccc1

InChI:

InChI=1/C14H21N2O/c1-2-13-8-4-7-11-16(13)14(17)12-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3741 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.34607	SlogP: 2.0316	Reactive groups: 0

Topological Properties
Globularity: 0.11678	Sterimol/B1: 2.46537	Sterimol/B2: 3.4599	Sterimol/B3: 3.96367
Sterimol/B4: 7.69201	Sterimol/L: 13.4596

Surface and Volume Properties
Accessible surface: 472.554	Positive charged surface: 365.054	Negative charged surface: 107.499	Volume: 247.625
Hydrophobic surface: 407.778	Hydrophilic surface: 64.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.