MMsINC Database Search


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MMsINC code: MMs00088708

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N1CCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO/c1-12-6-8-14(9-7-12)16(18)17-11-10-13-4-2-3-5-15(13)17/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.239 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.90667	SlogP: 3.19789	Reactive groups: 0

Topological Properties
Globularity: 0.0120933	Sterimol/B1: 2.321	Sterimol/B2: 2.5567	Sterimol/B3: 3.77474
Sterimol/B4: 4.56759	Sterimol/L: 15.258

Surface and Volume Properties
Accessible surface: 458.696	Positive charged surface: 272.636	Negative charged surface: 186.06	Volume: 242.375
Hydrophobic surface: 429.958	Hydrophilic surface: 28.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.