MMsINC Database Search


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MMsINC code: MMs00799408

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H17NO2/c1-2-13-21-16-9-7-15(8-10-16)18(20)19-12-11-14-5-3-4-6-17(14)19/h2-10H,1,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.944 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.97936	SlogP: 3.45427	Reactive groups: 0

Topological Properties
Globularity: 0.0117378	Sterimol/B1: 2.18763	Sterimol/B2: 3.00413	Sterimol/B3: 3.16931
Sterimol/B4: 5.87928	Sterimol/L: 18.4017

Surface and Volume Properties
Accessible surface: 536.086	Positive charged surface: 314.772	Negative charged surface: 221.314	Volume: 279.875
Hydrophobic surface: 439.978	Hydrophilic surface: 96.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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.