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MMsINC code: MMs01969850

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O1CCN(CC1)CCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C22H29N5O/c1-17-18(2)27(10-8-19-6-4-3-5-7-19)22-20(17)21(24-16-25-22)23-9-11-26-12-14-28-15-13-26/h3-7,16H,8-15H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8233 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.30903	SlogP: 3.30131	Reactive groups: 0

Topological Properties
Globularity: 0.0205794	Sterimol/B1: 2.4532	Sterimol/B2: 3.17403	Sterimol/B3: 3.27292
Sterimol/B4: 7.71484	Sterimol/L: 21.7608

Surface and Volume Properties
Accessible surface: 693.954	Positive charged surface: 518.727	Negative charged surface: 169.422	Volume: 390.375
Hydrophobic surface: 612.581	Hydrophilic surface: 81.373

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

MMs01969851
IBS-ZINC06759568