MMsINC Database Search


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MMsINC code: MMs01750712

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

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

InChI:

InChI=1/C18H22N4O/c1-4-6-16(23)20-17-14-11-13-8-7-12(3)10-15(13)19-18(14)22(21-17)9-5-2/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7987 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.62781	SlogP: 4.30792	Reactive groups: 0

Topological Properties
Globularity: 0.0215108	Sterimol/B1: 2.71817	Sterimol/B2: 2.89678	Sterimol/B3: 3.85861
Sterimol/B4: 8.75844	Sterimol/L: 18.1508

Surface and Volume Properties
Accessible surface: 618.396	Positive charged surface: 423.452	Negative charged surface: 184.144	Volume: 315.25
Hydrophobic surface: 497.436	Hydrophilic surface: 120.96

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.