MMsINC Database Search


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MMsINC code: MMs00939476

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

n1cc(ccc1CCCC)-c1ccc(cc1)CC

InChI:

InChI=1/C17H21N/c1-3-5-6-17-12-11-16(13-18-17)15-9-7-14(4-2)8-10-15/h7-13H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6575 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -5.08786	SlogP: 4.65354	Reactive groups: 0

Topological Properties
Globularity: 0.0340868	Sterimol/B1: 2.4383	Sterimol/B2: 2.53972	Sterimol/B3: 4.01415
Sterimol/B4: 5.49705	Sterimol/L: 18.2705

Surface and Volume Properties
Accessible surface: 523.688	Positive charged surface: 351.577	Negative charged surface: 163.72	Volume: 270.875
Hydrophobic surface: 471.348	Hydrophilic surface: 52.34

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