MMsINC Database Search


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MMsINC code: MMs02726463

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(N(Cc1ccc(cc1)C(C)C)C(=O)C)cc2

InChI:

InChI=1/C25H24N2O2/c1-17(2)20-11-9-19(10-12-20)16-27(18(3)28)22-13-14-24-23(15-22)26-25(29-24)21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.253 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -8.07627	SlogP: 6.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0823488	Sterimol/B1: 2.69333	Sterimol/B2: 4.2521	Sterimol/B3: 4.28275
Sterimol/B4: 9.20529	Sterimol/L: 18.9504

Surface and Volume Properties
Accessible surface: 671.044	Positive charged surface: 397.79	Negative charged surface: 273.254	Volume: 385.625
Hydrophobic surface: 555.289	Hydrophilic surface: 115.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.