MMsINC Database Search


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MMsINC code: MMs00484160

Type: Neutral
Formula: C₁₀H₂₂N₄O₃

SMILES:

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

InChI:

InChI=1/C10H22N4O3/c11-5-1-3-7(13)9(15)14-8(10(16)17)4-2-6-12/h7-8H,1-6,11-13H2,(H,14,15)(H,16,17)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4511 kcal/mol

Physical Properties
Molecular Weight: 246.311 g/mol	logS: 0.35989	SlogP: -1.6391	Reactive groups: 0

Topological Properties
Globularity: 0.111579	Sterimol/B1: 3.38738	Sterimol/B2: 3.78053	Sterimol/B3: 4.50406
Sterimol/B4: 6.5539	Sterimol/L: 14.8639

Surface and Volume Properties
Accessible surface: 515.799	Positive charged surface: 405.361	Negative charged surface: 110.438	Volume: 243.625
Hydrophobic surface: 211.39	Hydrophilic surface: 304.409

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

MMs00484161
BACHEM-ZINC02561080