MMsINC Database Search


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MMsINC code: MMs00867049

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

N(C(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N/c1-12-8-10-15(11-9-12)16-13(2)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5245 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -3.75037	SlogP: 4.26362	Reactive groups: 0

Topological Properties
Globularity: 0.0753809	Sterimol/B1: 2.77328	Sterimol/B2: 3.40579	Sterimol/B3: 4.09206
Sterimol/B4: 4.46059	Sterimol/L: 14.8879

Surface and Volume Properties
Accessible surface: 465.099	Positive charged surface: 272.501	Negative charged surface: 192.599	Volume: 235.625
Hydrophobic surface: 436.955	Hydrophilic surface: 28.144

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.