MMsINC Database Search


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

MMsINC code: MMs00856098

Type: Neutral
Formula: C₁₈H₁₇IN₄

SMILES:

Ic1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccc(cc1)C

InChI:

InChI=1/C18H17IN4/c1-12-2-4-14(5-3-12)17-10-16(13-6-8-15(19)9-7-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9777 kcal/mol

Physical Properties
Molecular Weight: 416.266 g/mol	logS: -5.62744	SlogP: 4.52842	Reactive groups: 0

Topological Properties
Globularity: 0.164099	Sterimol/B1: 4.08798	Sterimol/B2: 4.16708	Sterimol/B3: 4.46671
Sterimol/B4: 6.43434	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 577.12	Positive charged surface: 304.242	Negative charged surface: 272.877	Volume: 321.5
Hydrophobic surface: 478.435	Hydrophilic surface: 98.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.