MMsINC Database Search


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

MMsINC code: MMs01822010

Type: Neutral
Formula: C₂₃H₂₉N₅O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)N(c2nc3cc(N)c(cc3nc12)C)C1CCCCC1

InChI:

InChI=1/C23H29N5O2/c1-14-12-18-19(13-17(14)24)26-21-20(25-18)22(29)28(16-10-6-3-7-11-16)23(30)27(21)15-8-4-2-5-9-15/h12-13,15-16H,2-11,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8747 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -4.31293	SlogP: 4.56802	Reactive groups: 0

Topological Properties
Globularity: 0.0748002	Sterimol/B1: 2.38998	Sterimol/B2: 3.62124	Sterimol/B3: 3.62849
Sterimol/B4: 11.0699	Sterimol/L: 16.6416

Surface and Volume Properties
Accessible surface: 663.662	Positive charged surface: 490.995	Negative charged surface: 172.667	Volume: 393.5
Hydrophobic surface: 535.459	Hydrophilic surface: 128.203

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.