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MMsINC code: MMs01017093

Type: Ionized
Formula: C₂₁H₂₉N₆O+

SMILES:

O=C(Nc1ccc(N2CC[NH+](CC2)C)cc1)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C21H28N6O/c1-25-13-15-26(16-14-25)19-5-3-18(4-6-19)24-20(28)17-7-11-27(12-8-17)21-22-9-2-10-23-21/h2-6,9-10,17H,7-8,11-16H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1407 kcal/mol

Physical Properties
Molecular Weight: 381.504 g/mol	logS: -3.07193	SlogP: 0.6664	Reactive groups: 0

Topological Properties
Globularity: 0.036799	Sterimol/B1: 2.80681	Sterimol/B2: 3.78099	Sterimol/B3: 4.75918
Sterimol/B4: 5.09108	Sterimol/L: 22.754

Surface and Volume Properties
Accessible surface: 688.039	Positive charged surface: 572.127	Negative charged surface: 115.912	Volume: 385.625
Hydrophobic surface: 561.802	Hydrophilic surface: 126.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01017092
CHEMDIV-ZINC06767467