MMsINC Database Search


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MMsINC code: MMs03390589

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C(C(=O)N(Cc1ccccc1)c1ncccc1)C)c1ccccc1

InChI:

InChI=1/C21H20N2O2/c1-17(25-19-12-6-3-7-13-19)21(24)23(20-14-8-9-15-22-20)16-18-10-4-2-5-11-18/h2-15,17H,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.489 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.47393	SlogP: 4.3487	Reactive groups: 0

Topological Properties
Globularity: 0.238763	Sterimol/B1: 2.12737	Sterimol/B2: 5.03942	Sterimol/B3: 5.86532
Sterimol/B4: 6.60282	Sterimol/L: 14.2725

Surface and Volume Properties
Accessible surface: 585.14	Positive charged surface: 349.497	Negative charged surface: 235.643	Volume: 333
Hydrophobic surface: 531.105	Hydrophilic surface: 54.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.