MMsINC Database Search


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MMsINC code: MMs01020368

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(NCC(C)c1ccccc1)c1cnc(nc1)N1CCCC1

InChI:

InChI=1/C18H22N4O/c1-14(15-7-3-2-4-8-15)11-19-17(23)16-12-20-18(21-13-16)22-9-5-6-10-22/h2-4,7-8,12-14H,5-6,9-11H2,1H3,(H,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0117 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.54654	SlogP: 2.6103	Reactive groups: 0

Topological Properties
Globularity: 0.0381942	Sterimol/B1: 2.32661	Sterimol/B2: 2.42093	Sterimol/B3: 4.58707
Sterimol/B4: 5.99911	Sterimol/L: 19.4604

Surface and Volume Properties
Accessible surface: 589.814	Positive charged surface: 427.28	Negative charged surface: 162.534	Volume: 316.375
Hydrophobic surface: 489.349	Hydrophilic surface: 100.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.