MMsINC Database Search


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

MMsINC code: MMs00896576

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCc2ccc(cc2)C)C)C(=C1)C

InChI:

InChI=1/C22H22N4O2/c1-14-8-10-17(11-9-14)13-23-22(28)16(3)26-19-7-5-4-6-18(19)21-24-20(27)12-15(2)25(21)26/h4-12,16H,13H2,1-3H3,(H,23,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.809 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.3275	SlogP: 3.19392	Reactive groups: 0

Topological Properties
Globularity: 0.0532447	Sterimol/B1: 3.81858	Sterimol/B2: 4.01889	Sterimol/B3: 5.56808
Sterimol/B4: 6.27653	Sterimol/L: 17.8803

Surface and Volume Properties
Accessible surface: 647.109	Positive charged surface: 367.434	Negative charged surface: 279.675	Volume: 362.875
Hydrophobic surface: 520.97	Hydrophilic surface: 126.139

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.