MMsINC Database Search


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

MMsINC code: MMs00144035

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)Nc1cc(ccc1)C)C

InChI:

InChI=1/C21H21N5O2/c1-14-8-7-11-16(12-14)22-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3954 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.15221	SlogP: 3.89162	Reactive groups: 0

Topological Properties
Globularity: 0.0743952	Sterimol/B1: 3.05393	Sterimol/B2: 4.24542	Sterimol/B3: 6.49436
Sterimol/B4: 6.53059	Sterimol/L: 15.9759

Surface and Volume Properties
Accessible surface: 630.217	Positive charged surface: 424.327	Negative charged surface: 205.89	Volume: 361.5
Hydrophobic surface: 535.029	Hydrophilic surface: 95.188

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.