MMsINC Database Search


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MMsINC code: MMs01746917

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)C(C)C

InChI:

InChI=1/C18H22N4O/c1-5-8-22-17-14(16(21-22)20-18(23)11(2)3)10-13-7-6-12(4)9-15(13)19-17/h6-7,9-11H,5,8H2,1-4H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2393 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.31436	SlogP: 4.16382	Reactive groups: 0

Topological Properties
Globularity: 0.0293159	Sterimol/B1: 2.03417	Sterimol/B2: 2.61734	Sterimol/B3: 3.39262
Sterimol/B4: 10.6134	Sterimol/L: 16.8729

Surface and Volume Properties
Accessible surface: 597.162	Positive charged surface: 399.336	Negative charged surface: 187.459	Volume: 314.625
Hydrophobic surface: 469.443	Hydrophilic surface: 127.719

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.