MMsINC Database Search


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MMsINC code: MMs02875463

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1cc(ccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7224 kcal/mol

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

Topological Properties
Globularity: 0.0767312	Sterimol/B1: 3.68669	Sterimol/B2: 4.11341	Sterimol/B3: 4.68981
Sterimol/B4: 6.28538	Sterimol/L: 17.9242

Surface and Volume Properties
Accessible surface: 576.978	Positive charged surface: 342.752	Negative charged surface: 223.869	Volume: 293.5
Hydrophobic surface: 429.931	Hydrophilic surface: 147.047

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.