MMsINC Database Search


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MMsINC code: MMs01839744

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCCC)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3487 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.35566	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 0.060867	Sterimol/B1: 2.24549	Sterimol/B2: 2.36174	Sterimol/B3: 4.40051
Sterimol/B4: 12.1012	Sterimol/L: 14.9736

Surface and Volume Properties
Accessible surface: 598.627	Positive charged surface: 401.271	Negative charged surface: 187.518	Volume: 315.25
Hydrophobic surface: 472.748	Hydrophilic surface: 125.879

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.