MMsINC Database Search


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MMsINC code: MMs02995083

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

n1c(cccc1CCCC)CCCC

InChI:

InChI=1/C13H21N/c1-3-5-8-12-10-7-11-13(14-12)9-6-4-2/h7,10-11H,3-6,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0268 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -3.21794	SlogP: 3.76674	Reactive groups: 0

Topological Properties
Globularity: 0.0808087	Sterimol/B1: 2.17145	Sterimol/B2: 2.57592	Sterimol/B3: 4.05248
Sterimol/B4: 8.17521	Sterimol/L: 13.4535

Surface and Volume Properties
Accessible surface: 477.48	Positive charged surface: 348.02	Negative charged surface: 129.46	Volume: 229.25
Hydrophobic surface: 431.442	Hydrophilic surface: 46.038

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.