MMsINC Database Search


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MMsINC code: MMs02748279

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

[nH]1c2c(cc(cc2)C)c(C)c1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0134 kcal/mol

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

Topological Properties
Globularity: 0.0520065	Sterimol/B1: 2.08213	Sterimol/B2: 3.64609	Sterimol/B3: 4.26498
Sterimol/B4: 4.46204	Sterimol/L: 12.7521

Surface and Volume Properties
Accessible surface: 401.975	Positive charged surface: 261.003	Negative charged surface: 135.393	Volume: 192.875
Hydrophobic surface: 355.431	Hydrophilic surface: 46.544

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.