MMsINC Database Search


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MMsINC code: MMs02759780

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

N(c1ccccc1C)C1CCCC1

InChI:

InChI=1/C12H17N/c1-10-6-2-5-9-12(10)13-11-7-3-4-8-11/h2,5-6,9,11,13H,3-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4119 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.29773	SlogP: 3.34952	Reactive groups: 0

Topological Properties
Globularity: 0.107673	Sterimol/B1: 1.969	Sterimol/B2: 3.20749	Sterimol/B3: 3.74154
Sterimol/B4: 6.77011	Sterimol/L: 11.9633

Surface and Volume Properties
Accessible surface: 404.112	Positive charged surface: 273.943	Negative charged surface: 130.169	Volume: 200.125
Hydrophobic surface: 399.962	Hydrophilic surface: 4.15

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.