MMsINC Database Search


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MMsINC code: MMs02658926

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O(Cc1ccccc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C19H19NO/c1-2-6-14(7-3-1)13-21-15-10-11-19-17(12-15)16-8-4-5-9-18(16)20-19/h1-3,6-7,10-12,20H,4-5,8-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3055 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -4.58187	SlogP: 4.89204	Reactive groups: 0

Topological Properties
Globularity: 0.0429178	Sterimol/B1: 3.16402	Sterimol/B2: 3.61526	Sterimol/B3: 3.64868
Sterimol/B4: 6.24683	Sterimol/L: 17.4191

Surface and Volume Properties
Accessible surface: 546.364	Positive charged surface: 356.365	Negative charged surface: 184.318	Volume: 286.375
Hydrophobic surface: 507.134	Hydrophilic surface: 39.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.