MMsINC Database Search


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MMsINC code: MMs00257608

Type: Tautomer
Formula: C₂₀H₂₃N₅

SMILES:

n1c2c(n(C)c1CNc1nc3c(n1CCCC)cccc3)cccc2

InChI:

InChI=1/C20H23N5/c1-3-4-13-25-18-12-8-6-10-16(18)23-20(25)21-14-19-22-15-9-5-7-11-17(15)24(19)2/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0055 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -5.05442	SlogP: 5.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0773239	Sterimol/B1: 2.44457	Sterimol/B2: 3.66811	Sterimol/B3: 4.18574
Sterimol/B4: 10.0345	Sterimol/L: 17.3251

Surface and Volume Properties
Accessible surface: 637.839	Positive charged surface: 426.678	Negative charged surface: 211.162	Volume: 342.25
Hydrophobic surface: 552.354	Hydrophilic surface: 85.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs00257607
ASINEX-ZINC01793028