MMsINC Database Search


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MMsINC code: MMs03304796

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1ccc(cc1)C(C)c1ccccc1

InChI:

InChI=1/C14H15N/c1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13/h2-11H,15H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5885 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.73736	SlogP: 3.4206	Reactive groups: 0

Topological Properties
Globularity: 0.228522	Sterimol/B1: 2.10975	Sterimol/B2: 2.18496	Sterimol/B3: 5.60749
Sterimol/B4: 5.75724	Sterimol/L: 12.3655

Surface and Volume Properties
Accessible surface: 424.518	Positive charged surface: 261.968	Negative charged surface: 162.551	Volume: 215.875
Hydrophobic surface: 344.335	Hydrophilic surface: 80.183

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.