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MMsINC code: MMs00271430

Type: Neutral
Formula: C₂₀H₂₉N₇O

SMILES:

O1CCN(CC1)CCCN1CNC(=NC1)Nc1nc(c2c(n1)c(ccc2)C)C

InChI:

InChI=1/C20H29N7O/c1-15-5-3-6-17-16(2)23-20(24-18(15)17)25-19-21-13-27(14-22-19)8-4-7-26-9-11-28-12-10-26/h3,5-6H,4,7-14H2,1-2H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.956 kcal/mol

Physical Properties
Molecular Weight: 383.5 g/mol	logS: -3.19697	SlogP: 1.55704	Reactive groups: 0

Topological Properties
Globularity: 0.0386965	Sterimol/B1: 3.43247	Sterimol/B2: 4.33773	Sterimol/B3: 4.45324
Sterimol/B4: 6.00346	Sterimol/L: 20.1592

Surface and Volume Properties
Accessible surface: 688.534	Positive charged surface: 554.93	Negative charged surface: 128.293	Volume: 380
Hydrophobic surface: 567.194	Hydrophilic surface: 121.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00271431
ASINEX-ZINC02441754