MMsINC Database Search


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MMsINC code: MMs03589342

Type: Neutral
Formula: C₁₃H₂₀N₄O₃

SMILES:

OCC(NC(=O)c1[nH]cnc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H20N4O3/c18-7-11(17-12(19)10-6-14-8-15-10)13(20)16-9-4-2-1-3-5-9/h6,8-9,11,18H,1-5,7H2,(H,14,15)(H,16,20)(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0357 kcal/mol

Physical Properties
Molecular Weight: 280.328 g/mol	logS: -1.72932	SlogP: -0.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0797054	Sterimol/B1: 2.8661	Sterimol/B2: 3.99186	Sterimol/B3: 4.47443
Sterimol/B4: 5.11706	Sterimol/L: 16.2832

Surface and Volume Properties
Accessible surface: 524.38	Positive charged surface: 406.934	Negative charged surface: 117.446	Volume: 265.75
Hydrophobic surface: 361.567	Hydrophilic surface: 162.813

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.