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MMsINC code: MMs02846864

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

NCC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5577 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -2.8152	SlogP: 2.97157	Reactive groups: 0

Topological Properties
Globularity: 0.126844	Sterimol/B1: 3.51925	Sterimol/B2: 3.60807	Sterimol/B3: 3.99281
Sterimol/B4: 4.27208	Sterimol/L: 14.2202

Surface and Volume Properties
Accessible surface: 453.258	Positive charged surface: 274.296	Negative charged surface: 178.961	Volume: 233.5
Hydrophobic surface: 396.976	Hydrophilic surface: 56.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02846865
PUBCHEM-ZINC02007000