MMsINC Database Search


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MMsINC code: MMs00600760

Type: Neutral
Formula: C₁₄H₁₉N₂+

SMILES:

[n+]1(ccn(Cc2cc(cc(c2)C)C)c1C)C

InChI:

InChI=1/C14H19N2/c1-11-7-12(2)9-14(8-11)10-16-6-5-15(4)13(16)3/h5-9H,10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8705 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.46076	SlogP: 2.91176	Reactive groups: 0

Topological Properties
Globularity: 0.140729	Sterimol/B1: 2.34818	Sterimol/B2: 2.91196	Sterimol/B3: 4.60587
Sterimol/B4: 7.08134	Sterimol/L: 12.4295

Surface and Volume Properties
Accessible surface: 466.124	Positive charged surface: 360.844	Negative charged surface: 105.28	Volume: 240.25
Hydrophobic surface: 389.557	Hydrophilic surface: 76.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.