MMsINC Database Search


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MMsINC code: MMs01075358

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

o1cccc1\C=C\C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-14(9-10-15-6-3-2-4-7-15)18-17(19)12-11-16-8-5-13-20-16/h2-8,11-14H,9-10H2,1H3,(H,18,19)/b12-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6739 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.14675	SlogP: 3.43027	Reactive groups: 0

Topological Properties
Globularity: 0.0484291	Sterimol/B1: 2.17981	Sterimol/B2: 2.51654	Sterimol/B3: 4.32541
Sterimol/B4: 7.7836	Sterimol/L: 17.7898

Surface and Volume Properties
Accessible surface: 564.027	Positive charged surface: 316.324	Negative charged surface: 247.703	Volume: 281.875
Hydrophobic surface: 499.454	Hydrophilic surface: 64.573

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: no related molecules available.