MMsINC Database Search


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MMsINC code: MMs03055071

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

N1c2c(CC1C(C)(C)C)cccc2

InChI:

InChI=1/C12H17N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-7,11,13H,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6554 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.29773	SlogP: 3.06927	Reactive groups: 0

Topological Properties
Globularity: 0.136077	Sterimol/B1: 2.2027	Sterimol/B2: 3.88599	Sterimol/B3: 3.99984
Sterimol/B4: 4.92962	Sterimol/L: 11.3118

Surface and Volume Properties
Accessible surface: 386.29	Positive charged surface: 256.533	Negative charged surface: 129.757	Volume: 198
Hydrophobic surface: 316.062	Hydrophilic surface: 70.228

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

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.