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MMsINC code: MMs01935991

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2n(c(C)c(c12)C)-c1ncccc1

InChI:

InChI=1/C20H26N6O/c1-15-16(2)26(17-6-3-4-7-21-17)20-18(15)19(23-14-24-20)22-8-5-9-25-10-12-27-13-11-25/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2818 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -3.53402	SlogP: 1.14944	Reactive groups: 0

Topological Properties
Globularity: 0.0182369	Sterimol/B1: 2.61237	Sterimol/B2: 2.87392	Sterimol/B3: 3.56263
Sterimol/B4: 7.75106	Sterimol/L: 21.1507

Surface and Volume Properties
Accessible surface: 662.617	Positive charged surface: 532.041	Negative charged surface: 125.058	Volume: 371.875
Hydrophobic surface: 549.024	Hydrophilic surface: 113.593

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

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Parent related molecule:

MMs01935990
IBS-ZINC05268662