MMsINC Database Search


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MMsINC code: MMs02260806

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)CCc1ccc(cc1)C

InChI:

InChI=1/C18H23N5O2/c1-14-2-4-15(5-3-14)6-7-23-13-21-16-17(19-12-20-18(16)23)22(8-10-24)9-11-25/h2-5,12-13,24-25H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.788 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.50283	SlogP: 1.43479	Reactive groups: 0

Topological Properties
Globularity: 0.0521019	Sterimol/B1: 4.19645	Sterimol/B2: 4.43119	Sterimol/B3: 4.48908
Sterimol/B4: 4.75388	Sterimol/L: 18.9629

Surface and Volume Properties
Accessible surface: 613.388	Positive charged surface: 473.15	Negative charged surface: 140.239	Volume: 334.5
Hydrophobic surface: 456.003	Hydrophilic surface: 157.385

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.