MMsINC Database Search


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MMsINC code: MMs01757296

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)C)CC

InChI:

InChI=1/C23H20N2O2/c1-3-27-23(26)20-14-24-21-18-7-5-4-6-16(18)10-13-19(21)22(20)25-17-11-8-15(2)9-12-17/h4-14H,3H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.386 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.65448	SlogP: 5.61672	Reactive groups: 0

Topological Properties
Globularity: 0.105679	Sterimol/B1: 2.2383	Sterimol/B2: 3.56542	Sterimol/B3: 4.36054
Sterimol/B4: 11.7827	Sterimol/L: 15.3338

Surface and Volume Properties
Accessible surface: 627.292	Positive charged surface: 400.238	Negative charged surface: 214.851	Volume: 354.875
Hydrophobic surface: 553.853	Hydrophilic surface: 73.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.