MMsINC Database Search


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MMsINC code: MMs01964916

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(Cc3cccnc3)c(C)c(c2c1NCc1ccccc1)C

InChI:

InChI=1/C21H21N5/c1-15-16(2)26(13-18-9-6-10-22-11-18)21-19(15)20(24-14-25-21)23-12-17-7-4-3-5-8-17/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8359 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.56795	SlogP: 4.63634	Reactive groups: 0

Topological Properties
Globularity: 0.095056	Sterimol/B1: 2.87134	Sterimol/B2: 3.58074	Sterimol/B3: 4.56469
Sterimol/B4: 7.52948	Sterimol/L: 17.2064

Surface and Volume Properties
Accessible surface: 622.349	Positive charged surface: 422.738	Negative charged surface: 193.806	Volume: 348.75
Hydrophobic surface: 531.243	Hydrophilic surface: 91.106

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

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Ions/Tautomers related molecules: no related molecules available.