MMsINC Database Search


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MMsINC code: MMs00871115

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(C(=O)C1CCC(CC1)CCCCC)c1ccc(cc1)C#N

InChI:

InChI=1/C19H25NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4292 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -6.51259	SlogP: 4.85038	Reactive groups: 0

Topological Properties
Globularity: 0.0359331	Sterimol/B1: 2.5526	Sterimol/B2: 3.25677	Sterimol/B3: 3.5586
Sterimol/B4: 5.13778	Sterimol/L: 21.5512

Surface and Volume Properties
Accessible surface: 610.859	Positive charged surface: 417.277	Negative charged surface: 193.583	Volume: 317.75
Hydrophobic surface: 482.874	Hydrophilic surface: 127.985

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.