MMsINC Database Search


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MMsINC code: MMs00190016

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O/c1-16-4-8-18(9-5-16)22-23(19-10-6-17(2)7-11-19)26-24(25-22)20-12-14-21(27-3)15-13-20/h4-15H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9667 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -8.46334	SlogP: 6.03614	Reactive groups: 0

Topological Properties
Globularity: 0.0252195	Sterimol/B1: 2.22929	Sterimol/B2: 2.84696	Sterimol/B3: 3.16593
Sterimol/B4: 10.3191	Sterimol/L: 18.1716

Surface and Volume Properties
Accessible surface: 650.427	Positive charged surface: 416.182	Negative charged surface: 234.244	Volume: 363.625
Hydrophobic surface: 619.408	Hydrophilic surface: 31.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.