MMsINC Database Search


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

MMsINC code: MMs01806527

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1ccc(cc1)C(NN1CCN(CC1)c1ccccc1)=C

InChI:

InChI=1/C17H20N4/c1-15(16-7-9-18-10-8-16)19-21-13-11-20(12-14-21)17-5-3-2-4-6-17/h2-10,19H,1,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.364 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -1.89091	SlogP: 2.3791	Reactive groups: 1

Topological Properties
Globularity: 0.0609827	Sterimol/B1: 2.097	Sterimol/B2: 2.12476	Sterimol/B3: 4.59186
Sterimol/B4: 5.06973	Sterimol/L: 17.6728

Surface and Volume Properties
Accessible surface: 540.179	Positive charged surface: 378.473	Negative charged surface: 161.705	Volume: 290.375
Hydrophobic surface: 475.008	Hydrophilic surface: 65.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.