MMsINC Database Search


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

MMsINC code: MMs02151190

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)N2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C22H23N5O2/c28-22(27-15-13-26(14-16-27)21-23-11-4-12-24-21)25-19-7-9-20(10-8-19)29-17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.522 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.51567	SlogP: 3.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0318273	Sterimol/B1: 3.60458	Sterimol/B2: 3.71527	Sterimol/B3: 4.45428
Sterimol/B4: 4.66011	Sterimol/L: 23.6499

Surface and Volume Properties
Accessible surface: 697.481	Positive charged surface: 490.294	Negative charged surface: 207.186	Volume: 377
Hydrophobic surface: 621.6	Hydrophilic surface: 75.881

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.