MMsINC Database Search


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MMsINC code: MMs02211852

Type: Neutral
Formula: C₂₄H₂₁N₅

SMILES:

n1c2c(nc3n(c4c(cc(\N=C\c5ccc(N(C)C)cc5)cc4)c13)C)cccc2

InChI:

InChI=1/C24H21N5/c1-28(2)18-11-8-16(9-12-18)15-25-17-10-13-22-19(14-17)23-24(29(22)3)27-21-7-5-4-6-20(21)26-23/h4-15H,1-3H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.873 kcal/mol

Physical Properties
Molecular Weight: 379.467 g/mol	logS: -6.24524	SlogP: 5.4505	Reactive groups: 0

Topological Properties
Globularity: 0.0156432	Sterimol/B1: 2.16159	Sterimol/B2: 3.05872	Sterimol/B3: 3.45873
Sterimol/B4: 9.25472	Sterimol/L: 21.3836

Surface and Volume Properties
Accessible surface: 683.282	Positive charged surface: 471.965	Negative charged surface: 205.757	Volume: 379.5
Hydrophobic surface: 623.81	Hydrophilic surface: 59.472

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.