MMsINC Database Search


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

MMsINC code: MMs01964243

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)c1ccccc1C

InChI:

InChI=1/C23H25N5O/c1-16(2)13-28-21-9-8-18(25-23(29)19-7-5-4-6-17(19)3)12-20(21)26-22(28)14-27-11-10-24-15-27/h4-12,15-16H,13-14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.797 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -4.9712	SlogP: 5.03062	Reactive groups: 0

Topological Properties
Globularity: 0.0362928	Sterimol/B1: 3.42455	Sterimol/B2: 4.05323	Sterimol/B3: 4.18591
Sterimol/B4: 7.58514	Sterimol/L: 18.2785

Surface and Volume Properties
Accessible surface: 668.973	Positive charged surface: 439.528	Negative charged surface: 229.445	Volume: 389.5
Hydrophobic surface: 540.843	Hydrophilic surface: 128.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.