MMsINC Database Search


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MMsINC code: MMs01179225

Type: Neutral
Formula: C₂₁H₂₂N₆O

SMILES:

O=C(N(Cc1nn(C)c(c1)C)Cc1nc2c(n1C)cccc2)c1ncccc1

InChI:

InChI=1/C21H22N6O/c1-15-12-16(24-26(15)3)13-27(21(28)18-9-6-7-11-22-18)14-20-23-17-8-4-5-10-19(17)25(20)2/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.489 kcal/mol

Physical Properties
Molecular Weight: 374.448 g/mol	logS: -2.79749	SlogP: 4.10402	Reactive groups: 0

Topological Properties
Globularity: 0.0848599	Sterimol/B1: 3.21798	Sterimol/B2: 4.50241	Sterimol/B3: 5.85703
Sterimol/B4: 6.59003	Sterimol/L: 16.8241

Surface and Volume Properties
Accessible surface: 637.426	Positive charged surface: 437.367	Negative charged surface: 200.058	Volume: 366.375
Hydrophobic surface: 569.468	Hydrophilic surface: 67.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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.