MMsINC Database Search


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MMsINC code: MMs00872563

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1cc(CNC(=O)c2ccc(cc2)C)c(cc1)C)C

InChI:

InChI=1/C25H23N3O2/c1-16-8-11-18(12-9-16)24(29)26-15-20-14-19(13-10-17(20)2)23-21-6-4-5-7-22(21)25(30)28(3)27-23/h4-14H,15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.055 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.71523	SlogP: 4.33784	Reactive groups: 0

Topological Properties
Globularity: 0.0556967	Sterimol/B1: 2.39728	Sterimol/B2: 4.63461	Sterimol/B3: 5.82334
Sterimol/B4: 7.44388	Sterimol/L: 19.877

Surface and Volume Properties
Accessible surface: 705.955	Positive charged surface: 431.783	Negative charged surface: 274.173	Volume: 390.75
Hydrophobic surface: 610.676	Hydrophilic surface: 95.279

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.