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MMsINC code: MMs00325413

Type: Neutral
Formula: C₂₀H₂₄N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N1CCN(CC1)CC)C

InChI:

InChI=1/C20H24N6O3/c1-3-24-9-11-25(12-10-24)19-21-17-16(18(28)22-20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,22,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3791 kcal/mol

Physical Properties
Molecular Weight: 396.451 g/mol	logS: -3.79666	SlogP: 1.4739	Reactive groups: 0

Topological Properties
Globularity: 0.12023	Sterimol/B1: 3.11103	Sterimol/B2: 4.27768	Sterimol/B3: 5.85997
Sterimol/B4: 9.072	Sterimol/L: 14.6075

Surface and Volume Properties
Accessible surface: 661.181	Positive charged surface: 474.379	Negative charged surface: 186.802	Volume: 368.125
Hydrophobic surface: 482.602	Hydrophilic surface: 178.579

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

MMs00325414
ASINEX-ZINC04317974