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ENAMINE-ZINC06086254

MMsINC code: MMs01655116

Type: Ionized
Formula: C₂₁H₂₂N₅O+

SMILES:

o1cccc1C([NH+](C)C)CNc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H21N5O/c1-26(2)18(19-10-6-12-27-19)14-23-21-16-8-3-4-9-17(16)24-20(25-21)15-7-5-11-22-13-15/h3-13,18H,14H2,1-2H3,(H,23,24,25)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2435 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -5.06263	SlogP: 2.678	Reactive groups: 0

Topological Properties
Globularity: 0.110279	Sterimol/B1: 3.28778	Sterimol/B2: 4.19485	Sterimol/B3: 5.90796
Sterimol/B4: 7.95894	Sterimol/L: 15.7245

Surface and Volume Properties
Accessible surface: 609.84	Positive charged surface: 407.538	Negative charged surface: 194.266	Volume: 362.75
Hydrophobic surface: 517.211	Hydrophilic surface: 92.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01655115
ENAMINE-ZINC06086254