MMsINC Database Search


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MMsINC code: MMs02378904

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1N(CC2=C1NC(=NC2c1ccccc1)N)C1CCCCC1

InChI:

InChI=1/C18H22N4O/c19-18-20-15(12-7-3-1-4-8-12)14-11-22(17(23)16(14)21-18)13-9-5-2-6-10-13/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H3,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4411 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.98935	SlogP: 2.1701	Reactive groups: 0

Topological Properties
Globularity: 0.110196	Sterimol/B1: 2.56932	Sterimol/B2: 3.16424	Sterimol/B3: 4.52802
Sterimol/B4: 8.52894	Sterimol/L: 14.4582

Surface and Volume Properties
Accessible surface: 558.88	Positive charged surface: 394.037	Negative charged surface: 164.843	Volume: 307.875
Hydrophobic surface: 417.195	Hydrophilic surface: 141.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.