MMsINC Database Search


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MMsINC code: MMs02821754

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

Nc1c(C)c(N)c(cc1CC)CC

InChI:

InChI=1/C11H18N2/c1-4-8-6-9(5-2)11(13)7(3)10(8)12/h6H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9224 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -2.33849	SlogP: 2.28416	Reactive groups: 0

Topological Properties
Globularity: 0.0993948	Sterimol/B1: 2.22125	Sterimol/B2: 2.35186	Sterimol/B3: 3.7139
Sterimol/B4: 6.46333	Sterimol/L: 11.3034

Surface and Volume Properties
Accessible surface: 403.96	Positive charged surface: 285.858	Negative charged surface: 118.101	Volume: 201.25
Hydrophobic surface: 284.277	Hydrophilic surface: 119.683

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.