MMsINC Database Search


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MMsINC code: MMs02327350

Type: Neutral
Formula: C₁₂H₂₂N₄O

SMILES:

O=C(N(CCCC)CCCC)c1[nH]cnc1N

InChI:

InChI=1/C12H22N4O/c1-3-5-7-16(8-6-4-2)12(17)10-11(13)15-9-14-10/h9H,3-8,13H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.59624 kcal/mol

Physical Properties
Molecular Weight: 238.335 g/mol	logS: -2.3027	SlogP: 2.0343	Reactive groups: 0

Topological Properties
Globularity: 0.143308	Sterimol/B1: 3.35191	Sterimol/B2: 4.00452	Sterimol/B3: 4.91711
Sterimol/B4: 5.03501	Sterimol/L: 13.5462

Surface and Volume Properties
Accessible surface: 494.232	Positive charged surface: 377.213	Negative charged surface: 117.019	Volume: 252.125
Hydrophobic surface: 317.731	Hydrophilic surface: 176.501

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.