MMsINC Database Search


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

MMsINC code: MMs02502827

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

OC(Cc1ccccc1)C(N(N=Nc1ccc(cc1)C)C)C

InChI:

InChI=1/C18H23N3O/c1-14-9-11-17(12-10-14)19-20-21(3)15(2)18(22)13-16-7-5-4-6-8-16/h4-12,15,18,22H,13H2,1-3H3/b20-19+/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8951 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.65465	SlogP: 3.91759	Reactive groups: 0

Topological Properties
Globularity: 0.0966276	Sterimol/B1: 3.0077	Sterimol/B2: 3.87729	Sterimol/B3: 4.09084
Sterimol/B4: 8.08523	Sterimol/L: 16.1759

Surface and Volume Properties
Accessible surface: 593.944	Positive charged surface: 374.104	Negative charged surface: 219.84	Volume: 316.375
Hydrophobic surface: 558.721	Hydrophilic surface: 35.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.