MMsINC Database Search


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MMsINC code: MMs02819465

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

n1ccc(cc1)CC1CCC(CC1)CC

InChI:

InChI=1/C14H21N/c1-2-12-3-5-13(6-4-12)11-14-7-9-15-10-8-14/h7-10,12-13H,2-6,11H2,1H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6681 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -4.62038	SlogP: 3.84047	Reactive groups: 0

Topological Properties
Globularity: 0.123155	Sterimol/B1: 2.73749	Sterimol/B2: 3.24326	Sterimol/B3: 3.90676
Sterimol/B4: 5.88664	Sterimol/L: 12.8249

Surface and Volume Properties
Accessible surface: 436.619	Positive charged surface: 341.88	Negative charged surface: 94.7385	Volume: 229
Hydrophobic surface: 399.206	Hydrophilic surface: 37.413

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.