MMsINC Database Search


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MMsINC code: MMs00385150

Type: Tautomer
Formula: C₂₅H₂₇N₇

SMILES:

n1nnn(Cc2ccccc2)c1C(N1CCN(CC1)Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C25H27N7/c1-3-7-21(8-4-1)20-32-25(27-28-29-32)24(23-9-5-2-6-10-23)31-17-15-30(16-18-31)19-22-11-13-26-14-12-22/h1-14,24H,15-20H2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.592 kcal/mol

Physical Properties
Molecular Weight: 425.54 g/mol	logS: -3.02503	SlogP: 3.6519	Reactive groups: 0

Topological Properties
Globularity: 0.151954	Sterimol/B1: 2.71985	Sterimol/B2: 3.0121	Sterimol/B3: 6.12691
Sterimol/B4: 10.494	Sterimol/L: 15.6485

Surface and Volume Properties
Accessible surface: 691.133	Positive charged surface: 441.602	Negative charged surface: 216.491	Volume: 420.5
Hydrophobic surface: 628.621	Hydrophilic surface: 62.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00385149
ASINEX-ZINC04856406