MMsINC Database Search


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MMsINC code: MMs00972392

Type: Neutral
Formula: C₁₈H₃₀N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)CN1CCN(CC1)CC)C

InChI:

InChI=1/C18H30N6O2/c1-4-6-7-8-24-14(13-23-11-9-22(5-2)10-12-23)19-16-15(24)17(25)20-18(26)21(16)3/h4-13H2,1-3H3,(H,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1405 kcal/mol

Physical Properties
Molecular Weight: 362.478 g/mol	logS: -2.43095	SlogP: 2.0432	Reactive groups: 0

Topological Properties
Globularity: 0.082669	Sterimol/B1: 2.27583	Sterimol/B2: 3.6124	Sterimol/B3: 3.94329
Sterimol/B4: 11.6142	Sterimol/L: 16.7179

Surface and Volume Properties
Accessible surface: 652.431	Positive charged surface: 529.858	Negative charged surface: 122.572	Volume: 362.875
Hydrophobic surface: 474.643	Hydrophilic surface: 177.788

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

MMs00972393
CHEMDIV-ZINC04951862