MMsINC Database Search


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MMsINC code: MMs01966494

Type: Neutral
Formula: C₂₁H₂₀N₆O

SMILES:

O=C(Nc1ccc(Nc2ncnc3n(ncc23)Cc2ccc(cc2)C)cc1)C

InChI:

InChI=1/C21H20N6O/c1-14-3-5-16(6-4-14)12-27-21-19(11-24-27)20(22-13-23-21)26-18-9-7-17(8-10-18)25-15(2)28/h3-11,13H,12H2,1-2H3,(H,25,28)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.335 kcal/mol

Physical Properties
Molecular Weight: 372.432 g/mol	logS: -5.61182	SlogP: 4.15142	Reactive groups: 0

Topological Properties
Globularity: 0.0486475	Sterimol/B1: 2.3972	Sterimol/B2: 2.49706	Sterimol/B3: 5.51644
Sterimol/B4: 7.39174	Sterimol/L: 19.944

Surface and Volume Properties
Accessible surface: 664.324	Positive charged surface: 437.254	Negative charged surface: 221.08	Volume: 361.625
Hydrophobic surface: 528.085	Hydrophilic surface: 136.239

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.