MMsINC Database Search


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

MMsINC code: MMs01183932

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1[nH]ccn1)c1nc2c(cc1)cncc2

InChI:

InChI=1/C21H19N5O/c1-15(16-5-3-2-4-6-16)26(14-20-23-11-12-24-20)21(27)19-8-7-17-13-22-10-9-18(17)25-19/h2-13,15H,14H2,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.317 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -3.20739	SlogP: 4.1184	Reactive groups: 0

Topological Properties
Globularity: 0.119754	Sterimol/B1: 3.59559	Sterimol/B2: 3.83712	Sterimol/B3: 4.24809
Sterimol/B4: 7.22224	Sterimol/L: 15.1208

Surface and Volume Properties
Accessible surface: 578.139	Positive charged surface: 383.117	Negative charged surface: 190.307	Volume: 343.875
Hydrophobic surface: 473.044	Hydrophilic surface: 105.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.