MMsINC Database Search


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MMsINC code: MMs02323787

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C(=O)C(C)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H20N2O2/c1-3-25-20(24)21(2,16-12-22-18-10-6-4-8-14(16)18)17-13-23-19-11-7-5-9-15(17)19/h4-13,22-23H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.553 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.57932	SlogP: 4.5183	Reactive groups: 0

Topological Properties
Globularity: 0.201118	Sterimol/B1: 2.37411	Sterimol/B2: 2.97004	Sterimol/B3: 5.60814
Sterimol/B4: 9.16559	Sterimol/L: 14.0313

Surface and Volume Properties
Accessible surface: 573.54	Positive charged surface: 343.149	Negative charged surface: 226.301	Volume: 327.375
Hydrophobic surface: 437.422	Hydrophilic surface: 136.118

Pharmacophoric Properties
Hydrogen bond donors: 2	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.