MMsINC Database Search


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MMsINC code: MMs00319209

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

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

InChI:

InChI=1/C17H27N5O2/c1-6-22-13(10-21-8-11(2)7-12(3)9-21)18-15-14(22)16(23)20(5)17(24)19(15)4/h11-12H,6-10H2,1-5H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5958 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -1.8765	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.151777	Sterimol/B1: 2.2181	Sterimol/B2: 2.50273	Sterimol/B3: 7.00134
Sterimol/B4: 7.68352	Sterimol/L: 15.6933

Surface and Volume Properties
Accessible surface: 592.713	Positive charged surface: 471.305	Negative charged surface: 121.408	Volume: 331.375
Hydrophobic surface: 434.322	Hydrophilic surface: 158.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00319210
ASINEX-ZINC04225206