MMsINC Database Search


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MMsINC code: MMs02195081

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(=O)C1CC(CC1)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C20H19NO2/c1-14-2-5-18(12-14)20(22)23-19-10-8-17(9-11-19)16-6-3-15(13-21)4-7-16/h3-4,6-11,14,18H,2,5,12H2,1H3/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.501 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -6.36287	SlogP: 4.56688	Reactive groups: 0

Topological Properties
Globularity: 0.0430608	Sterimol/B1: 2.23792	Sterimol/B2: 3.49847	Sterimol/B3: 4.10432
Sterimol/B4: 5.2818	Sterimol/L: 20.0736

Surface and Volume Properties
Accessible surface: 589.624	Positive charged surface: 341.681	Negative charged surface: 236.338	Volume: 311.375
Hydrophobic surface: 463.074	Hydrophilic surface: 126.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.