MMsINC Database Search


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MMsINC code: MMs01851854

Type: Neutral
Formula: C₂₄H₂₁N₅O₃

SMILES:

O1CCOc2c1cc(-n1c3N=C(N(CCC)C(=O)c3c3nc4c(nc13)cccc4)C)cc2

InChI:

InChI=1/C24H21N5O3/c1-3-10-28-14(2)25-22-20(24(28)30)21-23(27-17-7-5-4-6-16(17)26-21)29(22)15-8-9-18-19(13-15)32-12-11-31-18/h4-9,13H,3,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.295 kcal/mol

Physical Properties
Molecular Weight: 427.464 g/mol	logS: -6.16805	SlogP: 4.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0665401	Sterimol/B1: 2.85891	Sterimol/B2: 4.40669	Sterimol/B3: 5.07712
Sterimol/B4: 10.0457	Sterimol/L: 16.9583

Surface and Volume Properties
Accessible surface: 696.812	Positive charged surface: 463.82	Negative charged surface: 232.992	Volume: 393.625
Hydrophobic surface: 574.56	Hydrophilic surface: 122.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.