MMsINC Database Search


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MMsINC code: MMs01939368

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)CCCC

InChI:

InChI=1/C18H22N4O/c1-4-6-7-16(23)20-17-14-11-13-9-8-12(3)10-15(13)19-18(14)22(5-2)21-17/h8-11H,4-7H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8807 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.94126	SlogP: 4.30792	Reactive groups: 0

Topological Properties
Globularity: 0.0165063	Sterimol/B1: 2.63919	Sterimol/B2: 2.84303	Sterimol/B3: 4.44663
Sterimol/B4: 7.19018	Sterimol/L: 19.3849

Surface and Volume Properties
Accessible surface: 615.118	Positive charged surface: 425.039	Negative charged surface: 178.992	Volume: 316.125
Hydrophobic surface: 493.314	Hydrophilic surface: 121.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.