MMsINC Database Search


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MMsINC code: MMs03236885

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

N(C(CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21N/c1-2-3-14-17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16/h4-13,17-18H,2-3,14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5245 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -4.50866	SlogP: 5.1255	Reactive groups: 0

Topological Properties
Globularity: 0.148465	Sterimol/B1: 2.43394	Sterimol/B2: 3.10485	Sterimol/B3: 4.14183
Sterimol/B4: 8.30739	Sterimol/L: 13.6655

Surface and Volume Properties
Accessible surface: 497.218	Positive charged surface: 313.702	Negative charged surface: 183.516	Volume: 265.75
Hydrophobic surface: 468.252	Hydrophilic surface: 28.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.