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MMsINC code: MMs02920608

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O=C(N\N=C\c1cn(nc1C)C)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C24H23N5O/c1-15-9-10-19(16(2)11-15)23-12-21(20-7-5-6-8-22(20)26-23)24(30)27-25-13-18-14-29(4)28-17(18)3/h5-14H,1-4H3,(H,27,30)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.952 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -6.11315	SlogP: 4.68366	Reactive groups: 0

Topological Properties
Globularity: 0.0261876	Sterimol/B1: 2.17442	Sterimol/B2: 3.01631	Sterimol/B3: 4.18156
Sterimol/B4: 12.0759	Sterimol/L: 18.8649

Surface and Volume Properties
Accessible surface: 712.868	Positive charged surface: 447.231	Negative charged surface: 256.638	Volume: 395.625
Hydrophobic surface: 606.572	Hydrophilic surface: 106.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.