MMsINC Database Search


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MMsINC code: MMs03806492

Type: Neutral
Formula: C₁₂H₁₆N-

SMILES:

[N-]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C12H16N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12H,6-10H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6559 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -2.1534	SlogP: 3.01277	Reactive groups: 0

Topological Properties
Globularity: 0.138389	Sterimol/B1: 2.86122	Sterimol/B2: 3.89553	Sterimol/B3: 3.92124
Sterimol/B4: 4.02858	Sterimol/L: 12.2781

Surface and Volume Properties
Accessible surface: 391.291	Positive charged surface: 249.117	Negative charged surface: 142.174	Volume: 196.625
Hydrophobic surface: 370.343	Hydrophilic surface: 20.948

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