MMsINC Database Search


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MMsINC code: MMs01836277

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

o1c2c(ncnc2N2CCCCC2)c2cc3CCCCc3nc12

InChI:

InChI=1/C18H20N4O/c1-4-8-22(9-5-1)17-16-15(19-11-20-17)13-10-12-6-2-3-7-14(12)21-18(13)23-16/h10-11H,1-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8533 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -5.13654	SlogP: 3.64004	Reactive groups: 0

Topological Properties
Globularity: 0.0273641	Sterimol/B1: 3.0163	Sterimol/B2: 3.27412	Sterimol/B3: 4.34314
Sterimol/B4: 5.74966	Sterimol/L: 16.663

Surface and Volume Properties
Accessible surface: 548.806	Positive charged surface: 432.077	Negative charged surface: 110.07	Volume: 297
Hydrophobic surface: 436.319	Hydrophilic surface: 112.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.