MMsINC Database Search


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MMsINC code: MMs00268840

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C24H20N2O2/c27-18(16-28-23-13-5-7-17-8-6-14-25-24(17)23)15-26-21-11-3-1-9-19(21)20-10-2-4-12-22(20)26/h1-14,18,27H,15-16H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.072 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -5.64619	SlogP: 5.049	Reactive groups: 0

Topological Properties
Globularity: 0.10071	Sterimol/B1: 2.78234	Sterimol/B2: 4.85171	Sterimol/B3: 5.12848
Sterimol/B4: 9.11065	Sterimol/L: 17.3676

Surface and Volume Properties
Accessible surface: 644.452	Positive charged surface: 369.142	Negative charged surface: 258.733	Volume: 362.5
Hydrophobic surface: 593.13	Hydrophilic surface: 51.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.