MMsINC Database Search


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MMsINC code: MMs01929690

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

OCCCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C18H22N4O/c1-13-14(2)22(11-15-7-4-3-5-8-15)18-16(13)17(20-12-21-18)19-9-6-10-23/h3-5,7-8,12,23H,6,9-11H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6065 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.05742	SlogP: 3.15714	Reactive groups: 0

Topological Properties
Globularity: 0.078705	Sterimol/B1: 2.5697	Sterimol/B2: 3.97082	Sterimol/B3: 3.98367
Sterimol/B4: 7.56174	Sterimol/L: 17.1075

Surface and Volume Properties
Accessible surface: 579.917	Positive charged surface: 412.98	Negative charged surface: 161.132	Volume: 317.75
Hydrophobic surface: 453.592	Hydrophilic surface: 126.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.