MMsINC Database Search


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MMsINC code: MMs01298539

Type: Neutral
Formula: C₁₅H₂₃N₂+

SMILES:

[NH+]=1CCCCCC=1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H22N2/c1-12(2)13-7-9-14(10-8-13)17-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.14 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -3.79778	SlogP: 2.275	Reactive groups: 0

Topological Properties
Globularity: 0.0741236	Sterimol/B1: 2.11792	Sterimol/B2: 3.82645	Sterimol/B3: 4.68607
Sterimol/B4: 4.83419	Sterimol/L: 14.6615

Surface and Volume Properties
Accessible surface: 495.843	Positive charged surface: 377.225	Negative charged surface: 118.618	Volume: 261.625
Hydrophobic surface: 413.835	Hydrophilic surface: 82.008

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

MMs01298540
ENAMINE-ZINC03183530