MMsINC Database Search


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MMsINC code: MMs00482687

Type: Neutral
Formula: C₁₂H₂₆N₄O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)CCCCN

InChI:

InChI=1/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7155 kcal/mol

Physical Properties
Molecular Weight: 274.365 g/mol	logS: -0.04365	SlogP: -0.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0887491	Sterimol/B1: 4.07544	Sterimol/B2: 4.11082	Sterimol/B3: 4.34812
Sterimol/B4: 6.73169	Sterimol/L: 17.2249

Surface and Volume Properties
Accessible surface: 572.577	Positive charged surface: 449.264	Negative charged surface: 123.313	Volume: 276.375
Hydrophobic surface: 272.603	Hydrophilic surface: 299.974

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00482688
BACHEM-ZINC02043137