MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00236901

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1C)C)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-13-6-7-16(14(2)11-13)21-17(23)15-5-3-10-22(12-15)18-19-8-4-9-20-18/h4,6-9,11,15H,3,5,10,12H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7142 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.75657	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0334326	Sterimol/B1: 2.56644	Sterimol/B2: 3.88164	Sterimol/B3: 4.79458
Sterimol/B4: 5.74915	Sterimol/L: 17.1249

Surface and Volume Properties
Accessible surface: 583.799	Positive charged surface: 419.858	Negative charged surface: 163.941	Volume: 313.75
Hydrophobic surface: 526.413	Hydrophilic surface: 57.386

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.