MMsINC Database Search


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MMsINC code: MMs02615457

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(Nc1c2[nH]c(C)c(c2ccc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O/c1-16-17(2)25-23-20(16)14-9-15-21(23)26-24(27)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,22,25H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.916 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.82256	SlogP: 5.55534	Reactive groups: 0

Topological Properties
Globularity: 0.0807895	Sterimol/B1: 3.73266	Sterimol/B2: 4.13456	Sterimol/B3: 5.17713
Sterimol/B4: 7.11891	Sterimol/L: 16.3421

Surface and Volume Properties
Accessible surface: 631.991	Positive charged surface: 365.561	Negative charged surface: 260.737	Volume: 363.875
Hydrophobic surface: 590.221	Hydrophilic surface: 41.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.