MMsINC Database Search


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

MMsINC code: MMs01232483

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C21H17N3O/c1-25-15-12-10-14(11-13-15)20-22-17-7-3-2-6-16(17)21-23-18-8-4-5-9-19(18)24(20)21/h2-13,20,22H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.584 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.02856	SlogP: 4.7798	Reactive groups: 0

Topological Properties
Globularity: 0.212014	Sterimol/B1: 2.34955	Sterimol/B2: 2.93788	Sterimol/B3: 5.63588
Sterimol/B4: 9.20572	Sterimol/L: 13.9745

Surface and Volume Properties
Accessible surface: 560.429	Positive charged surface: 343.891	Negative charged surface: 216.538	Volume: 318.375
Hydrophobic surface: 504.614	Hydrophilic surface: 55.815

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.