MMsINC Database Search


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MMsINC code: MMs00200915

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O2/c1-16-9-11-18(12-10-16)21(26-24(28)19-6-3-2-4-7-19)20-14-13-17-8-5-15-25-22(17)23(20)27/h2-15,21,27H,1H3,(H,26,28)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.923 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -5.76732	SlogP: 4.86372	Reactive groups: 0

Topological Properties
Globularity: 0.149294	Sterimol/B1: 2.03677	Sterimol/B2: 2.81165	Sterimol/B3: 5.14128
Sterimol/B4: 10.3252	Sterimol/L: 16.4331

Surface and Volume Properties
Accessible surface: 639.489	Positive charged surface: 365.154	Negative charged surface: 269.118	Volume: 365
Hydrophobic surface: 561.632	Hydrophilic surface: 77.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.