MMsINC Database Search


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MMsINC code: MMs03274567

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(CC#N)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C12H20N2/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,14H,4-5,7-8H2,1-3H3/t9-,10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.426 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -2.53793	SlogP: 2.31438	Reactive groups: 0

Topological Properties
Globularity: 0.392933	Sterimol/B1: 2.30406	Sterimol/B2: 2.83121	Sterimol/B3: 5.31494
Sterimol/B4: 5.45211	Sterimol/L: 11.7332

Surface and Volume Properties
Accessible surface: 395.495	Positive charged surface: 270.933	Negative charged surface: 124.562	Volume: 214.125
Hydrophobic surface: 253.749	Hydrophilic surface: 141.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.