MMsINC Database Search


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MMsINC code: MMs02176113

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1ccccc1CCc1ccccc1

InChI:

InChI=1/C14H15N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6195 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.28361	SlogP: 3.05394	Reactive groups: 0

Topological Properties
Globularity: 0.0285089	Sterimol/B1: 2.58398	Sterimol/B2: 2.89157	Sterimol/B3: 3.94378
Sterimol/B4: 4.28924	Sterimol/L: 14.2495

Surface and Volume Properties
Accessible surface: 429.682	Positive charged surface: 250.952	Negative charged surface: 178.73	Volume: 216.5
Hydrophobic surface: 387.766	Hydrophilic surface: 41.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.