MMsINC Database Search


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

MMsINC code: MMs02178420

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

N(Nc1ccccc1)c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C18H17N3/c19-16-10-6-14(7-11-16)15-8-12-18(13-9-15)21-20-17-4-2-1-3-5-17/h1-13,20-21H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.502 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.66818	SlogP: 4.3748	Reactive groups: 0

Topological Properties
Globularity: 2.75964e-07	Sterimol/B1: 2.101	Sterimol/B2: 2.10251	Sterimol/B3: 3.89231
Sterimol/B4: 4.12777	Sterimol/L: 19.2309

Surface and Volume Properties
Accessible surface: 540.213	Positive charged surface: 280.979	Negative charged surface: 248.162	Volume: 282.75
Hydrophobic surface: 460.369	Hydrophilic surface: 79.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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.