MMsINC Database Search


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MMsINC code: MMs02356990

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1C(C1Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15N/c1-3-7-12(8-4-1)11-14-15(16-14)13-9-5-2-6-10-13/h1-10,14-16H,11H2/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4942 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.10359	SlogP: 3.03767	Reactive groups: 1

Topological Properties
Globularity: 0.10883	Sterimol/B1: 2.88895	Sterimol/B2: 3.46128	Sterimol/B3: 4.45593
Sterimol/B4: 4.77165	Sterimol/L: 14.1833

Surface and Volume Properties
Accessible surface: 465.391	Positive charged surface: 272.266	Negative charged surface: 193.124	Volume: 229.375
Hydrophobic surface: 437.362	Hydrophilic surface: 28.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02356991
NCID-ZINC01734703