MMsINC Database Search


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MMsINC code: MMs02228889

Type: Neutral
Formula: C₂₄H₂₃N₇

SMILES:

n12nc3nnc(c(c3c1N=NC(C)=C2N(CC)CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H23N7/c1-4-30(5-2)24-16(3)25-28-23-20-19(17-12-8-6-9-13-17)21(18-14-10-7-11-15-18)26-27-22(20)29-31(23)24/h6-15H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.747 kcal/mol

Physical Properties
Molecular Weight: 409.497 g/mol	logS: -7.66394	SlogP: 5.7454	Reactive groups: 0

Topological Properties
Globularity: 0.080258	Sterimol/B1: 2.42727	Sterimol/B2: 4.72745	Sterimol/B3: 5.98289
Sterimol/B4: 6.40363	Sterimol/L: 17.2117

Surface and Volume Properties
Accessible surface: 662.171	Positive charged surface: 391.534	Negative charged surface: 263.1	Volume: 400
Hydrophobic surface: 544.961	Hydrophilic surface: 117.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.