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MMsINC code: MMs02701086

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O1CCOC12CCN(CC2)c1ncnc2c1[nH]c1cc(ccc12)C

InChI:

InChI=1/C18H20N4O2/c1-12-2-3-13-14(10-12)21-16-15(13)19-11-20-17(16)22-6-4-18(5-7-22)23-8-9-24-18/h2-3,10-11,21H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8507 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.14817	SlogP: 2.76282	Reactive groups: 0

Topological Properties
Globularity: 0.0428553	Sterimol/B1: 2.43838	Sterimol/B2: 3.59977	Sterimol/B3: 3.79703
Sterimol/B4: 8.30278	Sterimol/L: 16.7037

Surface and Volume Properties
Accessible surface: 563.56	Positive charged surface: 415.372	Negative charged surface: 143.175	Volume: 307.625
Hydrophobic surface: 460.632	Hydrophilic surface: 102.928

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.