MMsINC Database Search


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MMsINC code: MMs02273581

Type: Neutral
Formula: C₁₄H₂₂N₄O₂

SMILES:

O=C(Nc1cc(NC(=O)NCCC)ccc1)NCCC

InChI:

InChI=1/C14H22N4O2/c1-3-8-15-13(19)17-11-6-5-7-12(10-11)18-14(20)16-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,17,19)(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.86262 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -2.52946	SlogP: 2.7496	Reactive groups: 0

Topological Properties
Globularity: 0.0171163	Sterimol/B1: 2.36155	Sterimol/B2: 2.58957	Sterimol/B3: 3.14272
Sterimol/B4: 8.4686	Sterimol/L: 19.2678

Surface and Volume Properties
Accessible surface: 584.615	Positive charged surface: 426.308	Negative charged surface: 158.308	Volume: 283.125
Hydrophobic surface: 405.592	Hydrophilic surface: 179.023

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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: no related molecules available.