MMsINC Database Search


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MMsINC code: MMs03459860

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

[nH]1c2c(cccc2CC)c(C)c1C

InChI:

InChI=1/C12H15N/c1-4-10-6-5-7-11-8(2)9(3)13-12(10)11/h5-7,13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2538 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.82433	SlogP: 3.34711	Reactive groups: 0

Topological Properties
Globularity: 0.0643093	Sterimol/B1: 2.11622	Sterimol/B2: 3.05818	Sterimol/B3: 3.46642
Sterimol/B4: 6.52233	Sterimol/L: 10.8413

Surface and Volume Properties
Accessible surface: 399.893	Positive charged surface: 248.66	Negative charged surface: 145.274	Volume: 194
Hydrophobic surface: 358.852	Hydrophilic surface: 41.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.