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MMsINC code: MMs01022355

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCCN1CCCC1

InChI:

InChI=1/C20H24N4O2/c25-19(21-10-6-13-22-11-3-4-12-22)15-24-17-8-2-1-7-16(17)23-14-5-9-18(23)20(24)26/h1-2,5,7-9,14H,3-4,6,10-13,15H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1878 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.742	SlogP: 2.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0376557	Sterimol/B1: 2.60281	Sterimol/B2: 3.30567	Sterimol/B3: 3.84668
Sterimol/B4: 8.40111	Sterimol/L: 19.0401

Surface and Volume Properties
Accessible surface: 643.616	Positive charged surface: 425.6	Negative charged surface: 218.016	Volume: 347.125
Hydrophobic surface: 534.595	Hydrophilic surface: 109.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01022356
CHEMDIV-ZINC06782345