MMsINC Database Search


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MMsINC code: MMs00959085

Type: Neutral
Formula: C₂₃H₂₆N₆

SMILES:

n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccc(cc1)C(C)C)N1CCCC1

InChI:

InChI=1/C23H26N6/c1-14(2)17-7-9-18(10-8-17)20-19-21(26-23(25-20)28-11-5-6-12-28)27-29-16(4)13-15(3)24-22(19)29/h7-10,13-14H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.397 kcal/mol

Physical Properties
Molecular Weight: 386.503 g/mol	logS: -7.71187	SlogP: 5.1837	Reactive groups: 0

Topological Properties
Globularity: 0.0500882	Sterimol/B1: 3.18175	Sterimol/B2: 3.37596	Sterimol/B3: 4.53093
Sterimol/B4: 8.84517	Sterimol/L: 16.8288

Surface and Volume Properties
Accessible surface: 670.251	Positive charged surface: 458.702	Negative charged surface: 202.667	Volume: 385.875
Hydrophobic surface: 554.066	Hydrophilic surface: 116.185

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.