MMsINC Database Search


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MMsINC code: MMs02529527

Type: Neutral
Formula: C₂₃H₂₅N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H25N5O3/c29-21(16-28-17-25-20-9-5-4-8-19(20)23(28)31)24-11-10-22(30)27-14-12-26(13-15-27)18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.184 kcal/mol

Physical Properties
Molecular Weight: 419.485 g/mol	logS: -3.9734	SlogP: 1.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0413759	Sterimol/B1: 2.97517	Sterimol/B2: 3.23542	Sterimol/B3: 5.21885
Sterimol/B4: 5.81784	Sterimol/L: 23.5855

Surface and Volume Properties
Accessible surface: 712.469	Positive charged surface: 477.585	Negative charged surface: 234.884	Volume: 400
Hydrophobic surface: 557.708	Hydrophilic surface: 154.761

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.