MMsINC Database Search


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MMsINC code: MMs00270460

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C20H26N6O/c1-15-4-5-18(16(2)12-15)26-20-17(13-24-26)19(22-14-23-20)21-6-3-7-25-8-10-27-11-9-25/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4967 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -4.16169	SlogP: 1.14944	Reactive groups: 0

Topological Properties
Globularity: 0.0129615	Sterimol/B1: 3.08119	Sterimol/B2: 3.40557	Sterimol/B3: 4.52806
Sterimol/B4: 5.38768	Sterimol/L: 22.1412

Surface and Volume Properties
Accessible surface: 676.598	Positive charged surface: 536.974	Negative charged surface: 134.536	Volume: 372.375
Hydrophobic surface: 565.891	Hydrophilic surface: 110.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00270459
ASINEX-ZINC02374480