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MMsINC code: MMs03020283

Type: Neutral
Formula: C₁₀H₂₂N₄O₂

SMILES:

O=C(NCCCCCN)C(NC(=O)CN)C

InChI:

InChI=1/C10H22N4O2/c1-8(14-9(15)7-12)10(16)13-6-4-2-3-5-11/h8H,2-7,11-12H2,1H3,(H,13,16)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.211 kcal/mol

Physical Properties
Molecular Weight: 230.312 g/mol	logS: -0.25092	SlogP: -1.305	Reactive groups: 0

Topological Properties
Globularity: 0.0239165	Sterimol/B1: 2.06687	Sterimol/B2: 2.55101	Sterimol/B3: 3.61194
Sterimol/B4: 5.20021	Sterimol/L: 18.8699

Surface and Volume Properties
Accessible surface: 523.828	Positive charged surface: 416.987	Negative charged surface: 106.84	Volume: 236.5
Hydrophobic surface: 283.903	Hydrophilic surface: 239.925

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03020284
PUBCHEM-ZINC03606139