MMsINC Database Search


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MMsINC code: MMs02235092

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[N+]1(CCCCC1C=C)(Cc1ccccc1)C

InChI:

InChI=1/C15H22N/c1-3-15-11-7-8-12-16(15,2)13-14-9-5-4-6-10-14/h3-6,9-10,15H,1,7-8,11-13H2,2H3/q+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0052 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.37633	SlogP: 3.6381	Reactive groups: 0

Topological Properties
Globularity: 0.250356	Sterimol/B1: 2.45299	Sterimol/B2: 3.14229	Sterimol/B3: 5.35896
Sterimol/B4: 5.71967	Sterimol/L: 12.2006

Surface and Volume Properties
Accessible surface: 438.422	Positive charged surface: 300.977	Negative charged surface: 137.445	Volume: 244.375
Hydrophobic surface: 384.4	Hydrophilic surface: 54.022

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