MMsINC Database Search


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MMsINC code: MMs03063051

Type: Neutral
Formula: C₁₅H₂₃N

SMILES:

N1CCCCC1CCCCc1ccccc1

InChI:

InChI=1/C15H23N/c1-2-8-14(9-3-1)10-4-5-11-15-12-6-7-13-16-15/h1-3,8-9,15-16H,4-7,10-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2956 kcal/mol

Physical Properties
Molecular Weight: 217.356 g/mol	logS: -3.17321	SlogP: 3.54147	Reactive groups: 0

Topological Properties
Globularity: 0.0532423	Sterimol/B1: 2.73971	Sterimol/B2: 3.55517	Sterimol/B3: 3.87552
Sterimol/B4: 3.98411	Sterimol/L: 16.4683

Surface and Volume Properties
Accessible surface: 497.876	Positive charged surface: 369.178	Negative charged surface: 128.698	Volume: 251.25
Hydrophobic surface: 482.342	Hydrophilic surface: 15.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03063052
PUBCHEM-ZINC03734645