MMsINC Database Search


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MMsINC code: MMs03080465

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1cc(ccc1O)\C=C(\C(=O)NCCCc1ccccc1)/C#N

InChI:

InChI=1/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6148 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.73103	SlogP: 2.75375	Reactive groups: 0

Topological Properties
Globularity: 0.0512571	Sterimol/B1: 3.32863	Sterimol/B2: 3.86473	Sterimol/B3: 4.32374
Sterimol/B4: 6.43127	Sterimol/L: 17.9965

Surface and Volume Properties
Accessible surface: 605.305	Positive charged surface: 362.63	Negative charged surface: 242.675	Volume: 316.5
Hydrophobic surface: 414.847	Hydrophilic surface: 190.458

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.