MMsINC Database Search


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MMsINC code: MMs03286653

Type: Neutral
Formula: C₁₂H₂₃N

SMILES:

N(C)(C)C1(C2CC(CC2)C1(C)C)C

InChI:

InChI=1/C12H23N/c1-11(2)9-6-7-10(8-9)12(11,3)13(4)5/h9-10H,6-8H2,1-5H3/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.18 kcal/mol

Physical Properties
Molecular Weight: 181.323 g/mol	logS: -1.79005	SlogP: 2.7628	Reactive groups: 0

Topological Properties
Globularity: 0.475335	Sterimol/B1: 2.3199	Sterimol/B2: 2.46733	Sterimol/B3: 5.02315
Sterimol/B4: 5.69537	Sterimol/L: 10.0112

Surface and Volume Properties
Accessible surface: 368.789	Positive charged surface: 292.855	Negative charged surface: 75.9336	Volume: 208.5
Hydrophobic surface: 326.807	Hydrophilic surface: 41.982

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