MMsINC Database Search


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MMsINC code: MMs02875105

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C18H19NO2/c1-2-3-5-15-8-10-17(11-9-15)18-7-4-6-16(12-18)13-21-19-14-20/h4,6-12H,2-3,5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9379 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -5.83797	SlogP: 4.72997	Reactive groups: 1

Topological Properties
Globularity: 0.0416705	Sterimol/B1: 2.21301	Sterimol/B2: 4.56112	Sterimol/B3: 4.73362
Sterimol/B4: 5.69175	Sterimol/L: 18.8021

Surface and Volume Properties
Accessible surface: 580.99	Positive charged surface: 344.03	Negative charged surface: 226.603	Volume: 292.375
Hydrophobic surface: 429.668	Hydrophilic surface: 151.322

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.