MMsINC Database Search


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MMsINC code: MMs00327635

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)CN1CCC(CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3071 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -2.31539	SlogP: 2.6996	Reactive groups: 0

Topological Properties
Globularity: 0.117394	Sterimol/B1: 2.44314	Sterimol/B2: 3.85703	Sterimol/B3: 5.37896
Sterimol/B4: 7.30981	Sterimol/L: 15.8283

Surface and Volume Properties
Accessible surface: 576.04	Positive charged surface: 464.25	Negative charged surface: 111.79	Volume: 329.5
Hydrophobic surface: 439.747	Hydrophilic surface: 136.293

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

MMs00327636
ASINEX-ZINC04370710