MMsINC Database Search


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MMsINC code: MMs02247415

Type: Neutral
Formula: C₁₄H₂₂NO+

SMILES:

OC1(CC[N+](CC1c1ccccc1)(C)C)C

InChI:

InChI=1/C14H22NO/c1-14(16)9-10-15(2,3)11-13(14)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/q+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7643 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.53726	SlogP: 2.0013	Reactive groups: 0

Topological Properties
Globularity: 0.258951	Sterimol/B1: 2.42275	Sterimol/B2: 2.90797	Sterimol/B3: 5.14261
Sterimol/B4: 5.85816	Sterimol/L: 12.2943

Surface and Volume Properties
Accessible surface: 430.833	Positive charged surface: 325.397	Negative charged surface: 105.436	Volume: 237
Hydrophobic surface: 343.315	Hydrophilic surface: 87.518

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.