MMsINC Database Search


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MMsINC code: MMs03805120

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(N)C(CCc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H19NO/c21-20(22)19(16-7-2-1-3-8-16)14-13-17-11-6-10-15-9-4-5-12-18(15)17/h1-12,19H,13-14H2,(H2,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5107 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.7955	SlogP: 4.04147	Reactive groups: 0

Topological Properties
Globularity: 0.115346	Sterimol/B1: 3.45521	Sterimol/B2: 3.674	Sterimol/B3: 4.64853
Sterimol/B4: 6.99667	Sterimol/L: 14.5063

Surface and Volume Properties
Accessible surface: 541.403	Positive charged surface: 304.317	Negative charged surface: 227.768	Volume: 298.25
Hydrophobic surface: 446.769	Hydrophilic surface: 94.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.