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MMsINC code: MMs02947262

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCCCn1ccnc1)c1cc(nc2c1cc(cc2C)C)-c1ccncc1

InChI:

InChI=1/C23H23N5O/c1-16-12-17(2)22-19(13-16)20(14-21(27-22)18-4-7-24-8-5-18)23(29)26-6-3-10-28-11-9-25-15-28/h4-5,7-9,11-15H,3,6,10H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.332 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.38532	SlogP: 4.19664	Reactive groups: 0

Topological Properties
Globularity: 0.021552	Sterimol/B1: 1.969	Sterimol/B2: 3.40958	Sterimol/B3: 3.78589
Sterimol/B4: 12.281	Sterimol/L: 18.4214

Surface and Volume Properties
Accessible surface: 695.452	Positive charged surface: 481.938	Negative charged surface: 202.611	Volume: 383.875
Hydrophobic surface: 591.355	Hydrophilic surface: 104.097

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.