MMsINC Database Search


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MMsINC code: MMs03739026

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3)ccc1)cc(cc2)C(CC)C

InChI:

InChI=1/C24H22N2O2/c1-3-16(2)18-12-13-22-21(15-18)26-24(28-22)19-10-7-11-20(14-19)25-23(27)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9764 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -8.69012	SlogP: 6.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0219677	Sterimol/B1: 2.40174	Sterimol/B2: 4.86403	Sterimol/B3: 4.89238
Sterimol/B4: 7.09149	Sterimol/L: 20.6759

Surface and Volume Properties
Accessible surface: 680.368	Positive charged surface: 402.265	Negative charged surface: 278.102	Volume: 372.125
Hydrophobic surface: 563.396	Hydrophilic surface: 116.972

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.