MMsINC Database Search


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MMsINC code: MMs01971156

Type: Neutral
Formula: C₂₃H₂₆N₈

SMILES:

n1c(cc(nc1N1CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C)C)C

InChI:

InChI=1/C23H26N8/c1-16-4-6-19(7-5-16)14-31-22-20(13-26-31)21(24-15-25-22)29-8-10-30(11-9-29)23-27-17(2)12-18(3)28-23/h4-7,12-13,15H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.106 kcal/mol

Physical Properties
Molecular Weight: 414.517 g/mol	logS: -5.71143	SlogP: 3.18286	Reactive groups: 0

Topological Properties
Globularity: 0.0696107	Sterimol/B1: 2.55759	Sterimol/B2: 3.09603	Sterimol/B3: 6.35802
Sterimol/B4: 7.18692	Sterimol/L: 21.0413

Surface and Volume Properties
Accessible surface: 730.116	Positive charged surface: 538.672	Negative charged surface: 187.154	Volume: 405.75
Hydrophobic surface: 622.486	Hydrophilic surface: 107.63

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.