MMsINC Database Search


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MMsINC code: MMs03791137

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

Nc1cc(ccc1N)C1CCCCC1

InChI:

InChI=1/C12H18N2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h6-9H,1-5,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6995 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -3.77462	SlogP: 2.8987	Reactive groups: 0

Topological Properties
Globularity: 0.107779	Sterimol/B1: 2.87221	Sterimol/B2: 3.62398	Sterimol/B3: 3.62533
Sterimol/B4: 5.22924	Sterimol/L: 12.8548

Surface and Volume Properties
Accessible surface: 407.737	Positive charged surface: 309.872	Negative charged surface: 97.865	Volume: 208.375
Hydrophobic surface: 300.046	Hydrophilic surface: 107.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.