MMsINC Database Search


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MMsINC code: MMs00699379

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCC

InChI:

InChI=1/C15H15N/c1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0203 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.94445	SlogP: 4.4709	Reactive groups: 0

Topological Properties
Globularity: 0.0549167	Sterimol/B1: 2.426	Sterimol/B2: 3.09258	Sterimol/B3: 5.95696
Sterimol/B4: 5.97552	Sterimol/L: 11.3452

Surface and Volume Properties
Accessible surface: 431.813	Positive charged surface: 251.092	Negative charged surface: 170.068	Volume: 226.75
Hydrophobic surface: 408.488	Hydrophilic surface: 23.325

Pharmacophoric Properties
Hydrogen bond donors: 0	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.