MMsINC Database Search


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

MMsINC code: MMs02697475

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(C)c1cc(Nc2nc3c(n2CC(C)C)cccc3)ccc1

InChI:

InChI=1/C18H21N3O/c1-13(2)12-21-17-10-5-4-9-16(17)20-18(21)19-14-7-6-8-15(11-14)22-3/h4-11,13H,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3434 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.70178	SlogP: 4.7109	Reactive groups: 0

Topological Properties
Globularity: 0.0834165	Sterimol/B1: 2.4776	Sterimol/B2: 2.88363	Sterimol/B3: 4.78012
Sterimol/B4: 8.88561	Sterimol/L: 14.0369

Surface and Volume Properties
Accessible surface: 554.559	Positive charged surface: 373.829	Negative charged surface: 180.729	Volume: 305.125
Hydrophobic surface: 486.164	Hydrophilic surface: 68.395

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.