MMsINC Database Search


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MMsINC code: MMs02874900

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1ccc(cc1)CCC

InChI:

InChI=1/C17H17NO2/c1-2-4-14-7-9-16(10-8-14)17-6-3-5-15(11-17)12-20-18-13-19/h3,5-11H,2,4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9948 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -5.32275	SlogP: 4.33987	Reactive groups: 1

Topological Properties
Globularity: 0.0349853	Sterimol/B1: 2.55281	Sterimol/B2: 4.09962	Sterimol/B3: 4.29874
Sterimol/B4: 5.95921	Sterimol/L: 17.4155

Surface and Volume Properties
Accessible surface: 550.815	Positive charged surface: 312.821	Negative charged surface: 227.373	Volume: 277.75
Hydrophobic surface: 401.69	Hydrophilic surface: 149.125

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.