MMsINC Database Search


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MMsINC code: MMs01058910

Type: Ionized
Formula: C₂₁H₂₇N₆O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C21H26N6O/c1-16-24-19-4-3-9-22-20(19)27(16)18-7-5-17(6-8-18)21(28)23-10-11-26-14-12-25(2)13-15-26/h3-9H,10-15H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.404 kcal/mol

Physical Properties
Molecular Weight: 379.488 g/mol	logS: -3.56002	SlogP: 0.28902	Reactive groups: 0

Topological Properties
Globularity: 0.021416	Sterimol/B1: 1.969	Sterimol/B2: 2.89661	Sterimol/B3: 3.91541
Sterimol/B4: 8.36777	Sterimol/L: 21.5148

Surface and Volume Properties
Accessible surface: 682.086	Positive charged surface: 524.005	Negative charged surface: 158.081	Volume: 383.75
Hydrophobic surface: 557.533	Hydrophilic surface: 124.553

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:

MMs01058909
CHEMDIV-ZINC06900702