MMsINC Database Search


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MMsINC code: MMs00879611

Type: Neutral
Formula: C₁₅H₁₉N

SMILES:

[nH]1ccc(CCCCC)c1-c1ccccc1

InChI:

InChI=1/C15H19N/c1-2-3-5-8-14-11-12-16-15(14)13-9-6-4-7-10-13/h4,6-7,9-12,16H,2-3,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5135 kcal/mol

Physical Properties
Molecular Weight: 213.324 g/mol	logS: -4.44463	SlogP: 4.41437	Reactive groups: 0

Topological Properties
Globularity: 0.141681	Sterimol/B1: 3.14419	Sterimol/B2: 3.89215	Sterimol/B3: 5.00405
Sterimol/B4: 6.32742	Sterimol/L: 12.0751

Surface and Volume Properties
Accessible surface: 473.452	Positive charged surface: 314.766	Negative charged surface: 158.686	Volume: 242.25
Hydrophobic surface: 397.499	Hydrophilic surface: 75.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.