MMsINC Database Search


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

MMsINC code: MMs01770018

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)-c1ccccc1)CCn1nnc2c1cccc2

InChI:

InChI=1/C23H21N5O/c1-17(18-11-13-20(14-12-18)19-7-3-2-4-8-19)24-26-23(29)15-16-28-22-10-6-5-9-21(22)25-27-28/h2-14H,15-16H2,1H3,(H,26,29)/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.506 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.84484	SlogP: 4.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0274131	Sterimol/B1: 1.99295	Sterimol/B2: 4.1278	Sterimol/B3: 4.72625
Sterimol/B4: 7.26512	Sterimol/L: 23.2688

Surface and Volume Properties
Accessible surface: 688.944	Positive charged surface: 348.164	Negative charged surface: 330.159	Volume: 377.5
Hydrophobic surface: 571.085	Hydrophilic surface: 117.859

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.