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CHEMDIV-ZINC06781620

MMsINC code: MMs01021895

Type: Tautomer
Formula: C₂₀H₂₈N₆

SMILES:

n1c2n(c3c(c2nnc1NCCCN1CCCCC1CC)cccc3)C

InChI:

InChI=1/C20H28N6/c1-3-15-9-6-7-13-26(15)14-8-12-21-20-22-19-18(23-24-20)16-10-4-5-11-17(16)25(19)2/h4-5,10-11,15H,3,6-9,12-14H2,1-2H3,(H,21,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.328 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.486 g/mol	logS: -4.82544	SlogP: 3.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0363572	Sterimol/B1: 2.10336	Sterimol/B2: 2.73219	Sterimol/B3: 5.6051
Sterimol/B4: 6.27793	Sterimol/L: 20.4669

Surface and Volume Properties
Accessible surface: 657.64	Positive charged surface: 476.839	Negative charged surface: 175.111	Volume: 361.25
Hydrophobic surface: 546.359	Hydrophilic surface: 111.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01021894
CHEMDIV-ZINC06781620