MMsINC Database Search


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MMsINC code: MMs00228121

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

N(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H15N/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14/h2-12,15H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8453 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.27645	SlogP: 3.9552	Reactive groups: 0

Topological Properties
Globularity: 0.0946976	Sterimol/B1: 2.18427	Sterimol/B2: 2.38236	Sterimol/B3: 4.91306
Sterimol/B4: 5.12773	Sterimol/L: 13.9786

Surface and Volume Properties
Accessible surface: 435.674	Positive charged surface: 247.277	Negative charged surface: 188.397	Volume: 217.875
Hydrophobic surface: 407.225	Hydrophilic surface: 28.449

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.