MMsINC Database Search


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

MMsINC code: MMs03411188

Type: Neutral
Formula: C₂₃H₂₁N₅O₂

SMILES:

O(C)c1cc2c([nH]cc2-c2nc3N(c4ncccc4C(=O)N(c3cc2)C)CC)cc1

InChI:

InChI=1/C23H21N5O2/c1-4-28-21-15(6-5-11-24-21)23(29)27(2)20-10-9-19(26-22(20)28)17-13-25-18-8-7-14(30-3)12-16(17)18/h5-13,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.694 kcal/mol

Physical Properties
Molecular Weight: 399.454 g/mol	logS: -4.52356	SlogP: 4.3815	Reactive groups: 0

Topological Properties
Globularity: 0.132439	Sterimol/B1: 2.40377	Sterimol/B2: 4.41371	Sterimol/B3: 6.87339
Sterimol/B4: 7.39428	Sterimol/L: 15.0615

Surface and Volume Properties
Accessible surface: 639.927	Positive charged surface: 429.398	Negative charged surface: 205.324	Volume: 380.25
Hydrophobic surface: 508.362	Hydrophilic surface: 131.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.