MMsINC Database Search


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MMsINC code: MMs01184418

Type: Neutral
Formula: C₁₈H₂₅N₅O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1[nH]ccn1)CCCC

InChI:

InChI=1/C18H25N5O2/c1-2-3-8-23(14-16-19-6-7-20-16)18(24)15-4-5-17(21-13-15)22-9-11-25-12-10-22/h4-7,13H,2-3,8-12,14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.445 kcal/mol

Physical Properties
Molecular Weight: 343.431 g/mol	logS: -1.94517	SlogP: 2.3502	Reactive groups: 0

Topological Properties
Globularity: 0.0710104	Sterimol/B1: 2.19012	Sterimol/B2: 3.78702	Sterimol/B3: 4.28716
Sterimol/B4: 10.4945	Sterimol/L: 15.8626

Surface and Volume Properties
Accessible surface: 617.908	Positive charged surface: 488.651	Negative charged surface: 129.257	Volume: 337.25
Hydrophobic surface: 467.23	Hydrophilic surface: 150.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.