MMsINC Database Search


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MMsINC code: MMs01045336

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1nc(c2cc(ccc12)C)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C18H18N2O2/c1-3-13-6-4-5-7-15(13)19-18(21)11-16-14-10-12(2)8-9-17(14)22-20-16/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9381 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.2119	SlogP: 3.87976	Reactive groups: 0

Topological Properties
Globularity: 0.113165	Sterimol/B1: 2.65404	Sterimol/B2: 2.70647	Sterimol/B3: 5.93538
Sterimol/B4: 6.7001	Sterimol/L: 15.2731

Surface and Volume Properties
Accessible surface: 553.354	Positive charged surface: 322.166	Negative charged surface: 227.194	Volume: 294
Hydrophobic surface: 482.173	Hydrophilic surface: 71.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.