MMsINC Database Search


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MMsINC code: MMs03088618

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(Cc1ccc(cc1)C(C)C)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H24N2O2/c1-17(2)20-7-5-18(6-8-20)16-27-22-11-9-21(10-12-22)23(26)25-15-19-4-3-13-24-14-19/h3-14,17H,15-16H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7287 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.36341	SlogP: 5.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0296891	Sterimol/B1: 3.35222	Sterimol/B2: 3.40552	Sterimol/B3: 4.29338
Sterimol/B4: 6.96452	Sterimol/L: 21.2808

Surface and Volume Properties
Accessible surface: 693.852	Positive charged surface: 446.746	Negative charged surface: 247.107	Volume: 371.375
Hydrophobic surface: 580.117	Hydrophilic surface: 113.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.