MMsINC Database Search


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MMsINC code: MMs00386375

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NC1CC1)c1cc(Nc2nnc(cc2)-c2ccccc2C)ccc1

InChI:

InChI=1/C21H20N4O/c1-14-5-2-3-8-18(14)19-11-12-20(25-24-19)22-17-7-4-6-15(13-17)21(26)23-16-9-10-16/h2-8,11-13,16H,9-10H2,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.692 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.61875	SlogP: 4.08782	Reactive groups: 0

Topological Properties
Globularity: 0.0290984	Sterimol/B1: 2.23418	Sterimol/B2: 3.24398	Sterimol/B3: 3.8405
Sterimol/B4: 8.34942	Sterimol/L: 17.5627

Surface and Volume Properties
Accessible surface: 629.618	Positive charged surface: 364.217	Negative charged surface: 261.542	Volume: 343.375
Hydrophobic surface: 504.177	Hydrophilic surface: 125.441

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.