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MMsINC code: MMs00998606

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C21H24N4O3/c1-27-20-5-3-2-4-19(20)25-15-23-17-14-16(6-7-18(17)25)21(26)22-8-9-24-10-12-28-13-11-24/h2-7,14-15H,8-13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.558 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.90833	SlogP: 2.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0513605	Sterimol/B1: 2.31205	Sterimol/B2: 2.33141	Sterimol/B3: 6.31978
Sterimol/B4: 7.27476	Sterimol/L: 19.4035

Surface and Volume Properties
Accessible surface: 673.164	Positive charged surface: 499.241	Negative charged surface: 173.923	Volume: 367.75
Hydrophobic surface: 584.576	Hydrophilic surface: 88.588

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

MMs00998607
CHEMDIV-ZINC06414739