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MMsINC code: MMs00728312

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O1CCN(CC1)CCNC(=O)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C20H23N5O2/c26-19(22-9-10-24-11-13-27-14-12-24)15-25-18-7-2-1-5-16(18)23-20(25)17-6-3-4-8-21-17/h1-8H,9-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5112 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -3.45685	SlogP: 1.8131	Reactive groups: 0

Topological Properties
Globularity: 0.068082	Sterimol/B1: 2.95412	Sterimol/B2: 3.14865	Sterimol/B3: 4.31917
Sterimol/B4: 10.5702	Sterimol/L: 17.141

Surface and Volume Properties
Accessible surface: 652.22	Positive charged surface: 472.458	Negative charged surface: 179.762	Volume: 354.5
Hydrophobic surface: 575.16	Hydrophilic surface: 77.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00728313
CHEMBRIDGE-ZINC02860853