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MMsINC code: MMs00328753

Type: Neutral
Formula: C₁₇H₂₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CC(CC(C1)C)C)C

InChI:

InChI=1/C17H26N6O3/c1-10-5-11(2)7-22(6-10)9-13-19-15-14(23(13)8-12(18)24)16(25)21(4)17(26)20(15)3/h10-11H,5-9H2,1-4H3,(H2,18,24)/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.56891 kcal/mol

Physical Properties
Molecular Weight: 362.434 g/mol	logS: -1.82785	SlogP: 1.0209	Reactive groups: 0

Topological Properties
Globularity: 0.108473	Sterimol/B1: 2.27914	Sterimol/B2: 2.36861	Sterimol/B3: 5.57576
Sterimol/B4: 8.89154	Sterimol/L: 15.9734

Surface and Volume Properties
Accessible surface: 599.801	Positive charged surface: 481.238	Negative charged surface: 118.563	Volume: 342.75
Hydrophobic surface: 390.879	Hydrophilic surface: 208.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00328754
ASINEX-ZINC04384188