MMsINC Database Search


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MMsINC code: MMs03215467

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

Nc1c(C)c(N)ccc1C(C)(C)C

InChI:

InChI=1/C11H18N2/c1-7-9(12)6-5-8(10(7)13)11(2,3)4/h5-6H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5785 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -2.69324	SlogP: 2.45692	Reactive groups: 0

Topological Properties
Globularity: 0.118054	Sterimol/B1: 2.50856	Sterimol/B2: 3.60701	Sterimol/B3: 3.62783
Sterimol/B4: 5.98985	Sterimol/L: 10.8542

Surface and Volume Properties
Accessible surface: 386.704	Positive charged surface: 265.245	Negative charged surface: 121.46	Volume: 197.5
Hydrophobic surface: 256.649	Hydrophilic surface: 130.055

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.