MMsINC Database Search


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MMsINC code: MMs03107885

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2NCc2cccnc2)cc1

InChI:

InChI=1/C23H21N5O/c1-28(2)23(29)18-7-5-17(6-8-18)19-9-10-21-20(12-19)22(27-15-26-21)25-14-16-4-3-11-24-13-16/h3-13,15H,14H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.773 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.21842	SlogP: 4.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0312638	Sterimol/B1: 3.54569	Sterimol/B2: 3.68406	Sterimol/B3: 4.88862
Sterimol/B4: 8.71531	Sterimol/L: 16.717

Surface and Volume Properties
Accessible surface: 665.167	Positive charged surface: 455.326	Negative charged surface: 194.459	Volume: 374.125
Hydrophobic surface: 534.199	Hydrophilic surface: 130.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.