MMsINC Database Search


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MMsINC code: MMs01674586

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C25H24N2O2/c28-24(21-12-5-2-6-13-21)26-23(17-19-9-3-1-4-10-19)25(29)27-16-15-20-11-7-8-14-22(20)18-27/h1-14,23H,15-18H2,(H,26,28)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.852 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -5.37873	SlogP: 3.87894	Reactive groups: 0

Topological Properties
Globularity: 0.0832191	Sterimol/B1: 2.35213	Sterimol/B2: 3.55419	Sterimol/B3: 4.0082
Sterimol/B4: 8.99925	Sterimol/L: 17.4246

Surface and Volume Properties
Accessible surface: 641.933	Positive charged surface: 374.763	Negative charged surface: 267.17	Volume: 382.625
Hydrophobic surface: 593.027	Hydrophilic surface: 48.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.