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MMsINC code: MMs01034485

Type: Neutral
Formula: C₂₄H₂₁N₅O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C24H21N5O/c30-23(25-13-12-18-16-26-22-11-5-4-10-20(18)22)21-17-27-29(19-8-2-1-3-9-19)24(21)28-14-6-7-15-28/h1-11,14-17,26H,12-13H2,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6389 kcal/mol

Physical Properties
Molecular Weight: 395.466 g/mol	logS: -4.27654	SlogP: 4.11677	Reactive groups: 0

Topological Properties
Globularity: 0.0537032	Sterimol/B1: 4.01194	Sterimol/B2: 4.14167	Sterimol/B3: 4.72748
Sterimol/B4: 6.05578	Sterimol/L: 20.3677

Surface and Volume Properties
Accessible surface: 681.943	Positive charged surface: 399.897	Negative charged surface: 277.64	Volume: 384.375
Hydrophobic surface: 568.37	Hydrophilic surface: 113.573

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.