MMsINC Database Search


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MMsINC code: MMs02313052

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C21H19NO2/c23-20-18-7-3-4-8-19(18)21(24)22(20)15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-2,5-6,9-10,12,18-19H,3-4,7-8,11H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6122 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.01017	SlogP: 3.93737	Reactive groups: 0

Topological Properties
Globularity: 0.0152332	Sterimol/B1: 2.88184	Sterimol/B2: 2.89946	Sterimol/B3: 3.67129
Sterimol/B4: 4.553	Sterimol/L: 17.8402

Surface and Volume Properties
Accessible surface: 548.965	Positive charged surface: 333.834	Negative charged surface: 203.736	Volume: 309.75
Hydrophobic surface: 487.381	Hydrophilic surface: 61.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.