MMsINC Database Search


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MMsINC code: MMs02196123

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)c(NC(=O)c1ccc(cc1)C)ccc2)c1ccc(cc1)C

InChI:

InChI=1/C26H22N2O2/c1-17-9-13-19(14-10-17)25(29)27-23-7-3-6-22-21(23)5-4-8-24(22)28-26(30)20-15-11-18(2)12-16-20/h3-16H,1-2H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.414 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -8.15058	SlogP: 5.96124	Reactive groups: 0

Topological Properties
Globularity: 0.00800221	Sterimol/B1: 2.53349	Sterimol/B2: 3.12373	Sterimol/B3: 4.08931
Sterimol/B4: 5.84775	Sterimol/L: 23.2286

Surface and Volume Properties
Accessible surface: 695.267	Positive charged surface: 368.831	Negative charged surface: 316.489	Volume: 392.375
Hydrophobic surface: 633.047	Hydrophilic surface: 62.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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.